We calculate the electronic properties and carrier mobility of perovskite CH3NH3SnI3as a solar cell absorber by using the hybrid functional method. The calculated result shows that the electron and hole mobilities hav...We calculate the electronic properties and carrier mobility of perovskite CH3NH3SnI3as a solar cell absorber by using the hybrid functional method. The calculated result shows that the electron and hole mobilities have anisotropies with a large magnitude of 1.4 × 104cm2·V-1·s-1along the y direction. In view of the huge difference between hole and electron mobilities, the perovskite CH3NH3 Sn I3can be considered as a p-type semiconductor. We also discover a relationship between the effective mass anisotropy and electronic occupation anisotropy. The above results can provide reliable guidance for its experimental applications in electronics and optoelectronics.展开更多
Two-dimensional(2D) materials have attracted extensive interest due to their excellent electrical, thermal,mechanical, and optical properties. Graphene has been one of the most explored 2D materials. However, its zero...Two-dimensional(2D) materials have attracted extensive interest due to their excellent electrical, thermal,mechanical, and optical properties. Graphene has been one of the most explored 2D materials. However, its zero band gap has limited its applications in electronic devices. Transition metal dichalcogenide(TMDC), another kind of 2D material,has a nonzero direct band gap(same charge carrier momentum in valence and conduction band) at monolayer state,promising for the efficient switching devices(e.g., field-effect transistors). This review mainly focuses on the recent advances in charge carrier mobility and the challenges to achieve high mobility in the electronic devices based on 2DTMDC materials and also includes an introduction of 2D materials along with the synthesis techniques. Finally, this review describes the possible methodology and future prospective to enhance the charge carrier mobility for electronic devices.展开更多
Donor–acceptor(D-A)conjugated polymers have demonstrated great potential in organicfield-effect transistors application,and their aggregated structure is a crucial factor for high charge mobility.However,the aggregate...Donor–acceptor(D-A)conjugated polymers have demonstrated great potential in organicfield-effect transistors application,and their aggregated structure is a crucial factor for high charge mobility.However,the aggregated structure of D-A conjugated polymerfilms is complex and the structure–property relationship is difficult to understand.This review provides an overview of recent progress in controlling the aggregated structure of D-A conjugated polymerfilms for higher mobility,including the mechanisms,methods,and properties.Wefirst discuss the multilevel microstructures of D-A conjugated polymerfilms,and then summarize the current understanding of the relationship betweenfilm microstructures and charge transport properties.Subsequently,we review the theory of D-A conjugated polymer crystallization.After that,we summarize the common methods to control the aggregated structure of semi-crystalline and near-amorphous D-A conjugated polymerfilms,such as crystallites and aggregates,tie chains,film alignment,and attempt to understand them from the basic theory of polymer crystallization.Finally,we provide the current challenges in controlling the aggregated structure of D-A conjugated polymerfilms and in understanding the structure–property relationship.展开更多
Organolead halide perovskite solar cells have attracted extensive interests in recent years. Thanks to innovations in materials process and technology, the power conversion efficiency (PCE) of perovskites-based solar ...Organolead halide perovskite solar cells have attracted extensive interests in recent years. Thanks to innovations in materials process and technology, the power conversion efficiency (PCE) of perovskites-based solar cells increases from 3.8% to 25.2%[1–4].In evaluating the quality of perovskite materials, a few key photophysical properties such as the lifetime, mobility and diffusion length of photogenerated carriers are usually measured.展开更多
The structural, electronic, and elastic properties of cubic HC（NH2）2PbI3 perovskite are investigated by density functional theory using the Tkatchenko-Scheffler pairwise dispersion scheme. Our relaxed lattice parame...The structural, electronic, and elastic properties of cubic HC（NH2）2PbI3 perovskite are investigated by density functional theory using the Tkatchenko-Scheffler pairwise dispersion scheme. Our relaxed lattice parameters are in agreement with experimental data. The hydrogen bonding between NH2 and I ions is found to have a crucial role in FAPbI3 stability. The first calculated band structure shows that HC（NH2）2PbI3 has a direct bandgap （1.02 eV） at R-point, lower than the bandgap （1.53 eV） of CH3NH3PbI3. The calculated density of states reveals that the strong hybridization of s（Pb）-p（I） orbital in valence band maximum plays an important role in the structural stability. The photo-generated effective electron mass and hole mass at R-point along the R-Γ and R-M directions are estimated to be smaller：me^＊=0.06m0 and mh^＊=0.08m0 respectively, which are consistent with the values experimentally observed from long range photocarrier transport. The elastic properties are also investigated for the first time, which shows that HC（NH2）2PbI3 is mechanically stable and ductile and has weaker strength of the average chemical bond. This work sheds light on the understanding of applications of HC（NH2）2PbI3 as the perovskite in a planar-heterojunction solar cell light absorber fabricated on flexible polymer substrates.展开更多
This paper designs a mechanical swing of placementing mobile phone, which is inspired by the mechanical watch automatic winding process. The use of the kinetic energy generated by human body motion drives the wheel sw...This paper designs a mechanical swing of placementing mobile phone, which is inspired by the mechanical watch automatic winding process. The use of the kinetic energy generated by human body motion drives the wheel swing and the generator, it can carry out mobile phone additional charge through the electronic components rectifier and DC/DC converter regulator, the use of human motion and light energy can extend a fixed charge mobile phone standby time. The human motion power uses electromagnetic coupling technique and collects energy by using foot swing, solar power generation uses DSP chip in TMS320F28927 control a plurality of charging circuit, inverter circuit and solar maximum power point tracking by sampling and multiple output PWM wave. Finally, charging process has the basic constant current process discovered by device testing, the design of human motion and light energy mobile phone charger can satisfy the need of mobile phone rechargeable lithium batteries.展开更多
The hole and electron mobilities of the amorphous films of the organic semiconductor 4,4′-N,N′-dicarbazole-biphenyl (CBP) at different electric fields were measured through the time of flight (TOF) method. Based on ...The hole and electron mobilities of the amorphous films of the organic semiconductor 4,4′-N,N′-dicarbazole-biphenyl (CBP) at different electric fields were measured through the time of flight (TOF) method. Based on its crystalline structure, the hole and electron mobilities of CBP were calculated. A detailed comparison between experimental and theoretical results is necessary for further understanding its charge transport properties. In order to do this, charge mobilities at zero electric field, μ(0), were deduced from experimental data as a link between experimental and theoretical data. It was found that the electron transport of CBP is less affected by traps compared with its hole transport. This unusual phenomenon can be understood through the distributions of frontier molecular orbitals. We showed that designing materials with frontier molecular orbitals localized at the center of the molecule has the potency to reduce the influence of traps on charge transport and provide new insights into designing high mobility charge transport materials.展开更多
Crystal packing has strong influence on the charge mobility for organic semiconductors, so the elucidation of the structure-property relationship is important for the design of high-performance organic semiconductors....Crystal packing has strong influence on the charge mobility for organic semiconductors, so the elucidation of the structure-property relationship is important for the design of high-performance organic semiconductors. Halogen substitution has been shown to be a promising strategy to alter the crystal structure without significantly changing the molecular size in previous reports. This paper studies the influence of halogenation on charge transport in single crystals of chrysene derivatives from a theoretical standpoint. The structure-property relationship is first rationalized by investigating the reorganization energy and electronic coupling from the density functional theory calculations. Based on the Marcus charge transfer theory, the mobilities in the molecular monolayer are then calculated with the random walk simulation technique from which the angular resolution anisotropic mobilities are obtained on the fly. It is shown that the mobilities become much larger for holes than those for electrons in the molecular monolayer when the halogenation occurs. Furthermore, the intra-layer charge transport is little influenced by the inter-layer pathways in the single crystals of the halogenated chrysene derivatives, while the opposite case is shown for the crystal of the nonhalogenated chrysene derivative. The reason for the variations of charge transport is discussed theoretically.展开更多
Charge carrier mobility is one of the most significant properties for organic semiconductors. In this work, the electronic structures and charge transport properties of 9,10-bis（（E）-2-（pyrid-n-yl）vinyl） （n=2, 3...Charge carrier mobility is one of the most significant properties for organic semiconductors. In this work, the electronic structures and charge transport properties of 9,10-bis（（E）-2-（pyrid-n-yl）vinyl） （n=2, 3, 4） anthracene （BP2VA, BP3VA and BP4VA） were investigated via the analysis of the molecular geometry, the reorganization en- ergy, the frontier orbital and density of state, as well as the electronic coupling and the charge mobility. The results indicated that the linkage between 9,10-divinyl anthracene unit and pyridine （ortho-, meta- and para-） influenced not only the intra-molecular conformation （i.e., the reorganization energies）, but also the intermolecular interaction （i.e., transfer integrals）, and finally the charge mobility of the molecules. It is also found that： （1） The calculated charge mobilties of holes are dozens of times higher than those of electrons for the three molecules. （2） The charge mobilities of hole and electron of the three molecules display the trend： μBP4VA〉μBPZVA〉μBP3VA, and the hole mobility of BP4VA is as high as as-cm^2/（V·s）.展开更多
Tetrathiafulvalene (TTF) is a kind of fused ring aromatic compound containing four sulfur atoms in one molecule, which is well known as a charge transport material. In order to calculate the charge mobility of this se...Tetrathiafulvalene (TTF) is a kind of fused ring aromatic compound containing four sulfur atoms in one molecule, which is well known as a charge transport material. In order to calculate the charge mobility of this semiconductor, Marcus electron transfer theory and the embedded model, which can give small intramolecular reorganization energies, were employed. The calculated results were in good agreement with the experimental values, so the above computing model is appropriate to assess the electrical property of TTF. On this basis, we predicted the charge mobility of 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP) crystals, for which the molecular structure is similar to TTF. The calculated results indicated that BDH-TTP is a p-type material, which has a better performance than TTF in hole transfer due to larger hole coupling and the smaller hole injection barrier. In addition, the direct coupling (DC) and the site energy correction (SEC) methods were used to calculate the charge transfer integrals. Although the results were slightly different, the qualitative trends were the same. Furthermore we took into account the anisotropic transfer properties of TTF and BDH-TTF, since obviously the mobilities along one dimension are larger than those along three dimensions. Finally, natural bond orbital analysis was used to study the interactions in all of the dimers.展开更多
AIM: Variation in structure-related components in plant products prompted the trend to establish methods, using multiple or total analog analysis, for their effective quality control. However, the general use of routi...AIM: Variation in structure-related components in plant products prompted the trend to establish methods, using multiple or total analog analysis, for their effective quality control. However, the general use of routine quality control is restricted by the limited availability of reference substances. Using an easily available single marker as a reference standard to determine multiple or total analogs should be a practical option. METHOD: In this study, the Ultra-HPLC method was used for the baseline separation of the main components in ginseng extracts. Using a plant chemical component database, ginsenosides in ginseng extracts were identified by Ultra-HPLC-MS analysis. The charged aerosol detection(CAD) system with post-column compensation of the gradient generates a similar response for identical amounts of different analytes, and thus, the content of each ginsenoside in ginseng extracts was determined by comparing the analyte peak area with the reference standard(determination of total analogs by single marker, DTSM). The total ginsenoside content was determined by the summation of reference standard and other ginsenoside components. RESULTS: The results showed that DTSM approaches were available for the determination of total ginsenosides in a high purity ginseng extract because of the removal of impurities. In contrast, DTSM approaches might be suitable for determination of multiple ginsenosides without interference from impurities in the crude ginseng extract. CONCLUSION: Future practical studies similar to the present study should be conducted to verify that DTSM approaches based on CAD with post-column inverse gradient for uniform response are ideal for the quality control of plant products.展开更多
The formation of cocrystallization in two various conjugated components may endow the newly formed conjugated cocrystals with multiple functionalities and improved charge transport properties.However,compared to conju...The formation of cocrystallization in two various conjugated components may endow the newly formed conjugated cocrystals with multiple functionalities and improved charge transport properties.However,compared to conjugated small molecules,this strategy is rather limitedly realized in conjugated polymers.Herein,a simple meniscus-assisted solution printing(MASP)strategy is utilized to achieve the cocrystallization in the blends of two conjugated polymers,i.e.,poly(3-hexylthiophene)(P3HT)and poly(3-octylthiophene)(P3OT),and the cocrystalline structures are correlated closely to their charge mobilities.The P3HT/P3OT blends phase separate and crystallize individually in their drop-cast thin films.When subjecting the P3HT/P3OT blended solution to MASP,the confined solvent evaporation between two nearly parallel plates triggers them to cocrystallize progressively when accelerating the moving lower plate.The cocrystallization kinetics and the changes in P3HT/P3OT molecular structures are elucidated.Finally,these different crystalline structures of P3HT/P3OT blends are applied in organic fieldeffect transistors,imparting the cocrystallization-enhanced charge transport than respective P3HT and P3OT crystal domains.Such MASP method can be extended to craft cocrystals of other conjugated polymer blends for their diverse optoelectronic applications.展开更多
We introduce here a work package for a National Natural Science Foundation of China Major Project. We propose to develop computational methodology starting from the theory of electronic excitation processes to predict...We introduce here a work package for a National Natural Science Foundation of China Major Project. We propose to develop computational methodology starting from the theory of electronic excitation processes to predicting the opto-electronic property for organic materials, in close collaborations with experiments. Through developing methods for the electron dynamics, considering superexchange electronic couplings, spin-orbit coupling elements between excited states, electron-phonon relaxation, intermolecular Coulomb and exchange terms we combine the statistical physics approaches including dynamic Monte Carlo, Boltzmann transport equation and Boltzmann statistics to predict the macroscopic properties of opto-electronic materials such as light-emitting efficiency, charge mobility, and exciton diffusion length. Experimental synthesis and characterization of D-A type ambipolar transport material as well as novel carbon based material will provide a test ground for the verification of theory.展开更多
Silicone gel is a prevailing material for encapsulation in insulated gate bipolar transistor(IGBT)power modules.The space charge transport behavior in silicone gel is significant to evaluate the electrical insulation ...Silicone gel is a prevailing material for encapsulation in insulated gate bipolar transistor(IGBT)power modules.The space charge transport behavior in silicone gel is significant to evaluate the electrical insulation characteristics.This paper focuses on the trap characteristics and electrical properties of the silicone gel,which were rarely studied before.The experiments are performed on the surface potential decay of silicone gel after the charge injection.Then,the energy distributions of electron or hole traps are determined by a double-trap energy level model,which can be fitted by the Gaussian distribution.In addition,the mobilities of positive and negative charges are determined,which are 1.38×10^(-12) m^(2)·V^(-1)·s^(-1) and 1.74×10^(12) m^(2)·V^(-1)·s^(-1),respectively.Furthermore,considering the heat as a byproduct resulting in thermal issues,the temperature-dependence of surface potential decay characteristics are also studied in this paper.When temperature rises,the decay rate of surface potential increases,especially when the temperature is higher than 80℃.Finally,the contrastive analysis illustrates that the trap characteristics of silicone gel are between the trap characteristics in liquid-state material and solid-state material,which supports the phenomenon that silicone gel is more resistive to the sharp edges in power modules.This work can provide a useful reference for the design of encapsulation in high-voltage IGBT power modules.展开更多
We present here a brief summary of a National Natural Science Foundation Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". The project focuses on ...We present here a brief summary of a National Natural Science Foundation Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". The project focuses on theoretical investigation of the electronic structures and dynamic processes upon photo-and electric-excitation for molecules and aggregates. We aim to develop reliable methodology to predict the optoelectronic properties of molecular materials related to the electronic excitations and to apply in the experiments. We identify two essential scientific challenges: (i) nature of intramolecular and intermolecular electronic excited states; (ii) theoretical description of the dynamic processes of the coupled motion of electronic excitations and nucleus. We propose the following four subjects of research: (i) linear scaling time-dependent density-functional theory and its application to open shell system; (ii) computational method development of electronic excited state for molecular aggregates; (iii) theoretical investigation of the time evolution of the excited state dynamics; (iv) methods to predict the optoelectronic properties starting from electronic excited state investigation for organic materials and experimental verifications.展开更多
This paper reports the synthesis and characteristics of a series of alkyl-substituted planar polymers. The physical properties are carefully tuned to optimize their photovoltaic performance. Depending on the length of...This paper reports the synthesis and characteristics of a series of alkyl-substituted planar polymers. The physical properties are carefully tuned to optimize their photovoltaic performance. Depending on the length of soluble alkyl side chains which modify the structural order and orientation substantially in polymer backbones, the device performance can be improved significantly. The tuning of HOMO energy levels optimized polymers＇ spectral coverage of absorption and their hole mobility, as well as miscibility with fullerene; all these efforts enhanced polymer solar cell performances. The short- circuit current, Jsc for polymer solar cells was increased by adjusting polymer chain packing ability. It was found that films with well distributed polymer/fullerene interpenetrating network exhibit improved solar cell conversion efficiency. Enhanced efficiency up to 5.8% has been demonstrated. The results provide important insights about the roles of flexile chains in structure-property relationship for the design of new polymers to be used in high efficient solar cells.展开更多
The incorporation of heavy atoms into molecular backbone is an extremely straightforward strategy for fine-tuning the optoelectronic properties of organic semiconductors.However,it is rarely studied in n-type small mo...The incorporation of heavy atoms into molecular backbone is an extremely straightforward strategy for fine-tuning the optoelectronic properties of organic semiconductors.However,it is rarely studied in n-type small molecules.Herein,by selenium substitution of NDI3 HU-DTYM2,two Se-decorated core-expanded naphthalene diimides(NDI)derivatives DTYM-NDI3 HUDSYM(1)and NDI3 HU-DSYM2(2)were synthesized.In comparison with the reference S-containing compound NDI3 HUDTYM2,the highest occupied molecular orbital(HOMO)and lowest unoccupied molecular orbital(LUMO)energy levels of 1 and 2 were fine-tuned with?HOMO of about 0.2 e V,?LUMO of 0.1 e V and the narrowed HOMO-LUMO gaps.More surprisingly,the as-spun organic thin film transistors(OTFTs)based on 1 and 2 both showedμe,satvalues as high as1.0 cm2 V-1 s-1,which are 2-fold higher than that of NDI3 HU-DTYM2 with the same device structure and measurement conditions.In addition,the single crystal OFET devices based on Se-containing compound NDI2 BO-DSYM2 showed a highμe,satvalue of 1.30 cm2 V-1 s-1.The molecular packing of NDI2 BO-DSYM2 in single crystals(two-dimensional supramolecular structure formed by intermolecular Se···Se interactions)is quite different from that of a S-containing compound NDI-DTYM2(one dimensional supramolecular structure formed by intermolecularπ-πstacking).Therefore,the Se substitution can cause dramatic change about molecular stacking model,giving rise to high n-type OTFT performance.Our results demonstrated an effective strategy of the heavy atom effect for designing novel organic semiconductors.展开更多
Two new fused ring electron acceptors(FREAs)IDT-IC-T and IDT-IC-B with thienyl or phenyl substituents at the terminal INCN unit are synthesized.Theoretical calculations indicate that the two acceptors dominantly favor...Two new fused ring electron acceptors(FREAs)IDT-IC-T and IDT-IC-B with thienyl or phenyl substituents at the terminal INCN unit are synthesized.Theoretical calculations indicate that the two acceptors dominantly favor an intermolecularπ-πstacking between the flanking terminal groups.The twist angle between the aryl substituent and INCN unit has a significant influence on theπ-πstacking distance of terminal unit.IDT-IC-T with a smaller twist angle has a shorterπ-πstacking distance than that of IDT-IC-B with a larger twist angle.In addition,extending the conjugation also affects the blend film morphology.IDT-IC-T and IDT-IC-B based photoactive films show appropriate nanoscale phase separations;whereas,blend films based on the parent compound IDT-IC show large-size acceptor domains.As expected,PBDB-T:IDT-IC-T blend films show higher and more balanced electron and hole mobilities.Moreover,these two acceptors present a good charge-transport connectivity arising from the extended conjugation and the increased intermolecular overlapping.Ultimately,IDT-IC-T demonstrates the highest electron mobility(1.47×10^(-4)cm^2V^(-1)s^(-1))and the best power conversion efficiency(PCE)of 9.43%.As for IDT-IC,which only shows an electron mobility of 7.33×10^(-5)cm^2V^(-1)s^(-1)and a PCE of 5.82%.These findings provide a facile and effective way to improve the photovoltaic performance.展开更多
Polymer solar cells (PSCs) made by poly(3-hexylthiophene) (P3HT) with multi-adducts fullerenes, [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM), PC61BM-bisadduct (bisPC61BM) and PC61BM-trisadduct (trisPC61BM), wer...Polymer solar cells (PSCs) made by poly(3-hexylthiophene) (P3HT) with multi-adducts fullerenes, [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM), PC61BM-bisadduct (bisPC61BM) and PC61BM-trisadduct (trisPC61BM), were reported. Electrochemistry studies indicated that PC61BM, bisPC61BM and trisPC61BM had step-up distributional lowest unoccupied molecular orbital (LUMO) energy. PSCs made by P3HT with above PC61BMs show a trend of enlarged open-circuit voltages, which is in good agreement with the energy difference between the LUMO of PC61BMs and the HOMO of P3HT. On the contrary, reduced short-circuit currents (Jsc) were observed. The investigation of photo responsibility, dynamics analysis based on photo-induced absorption of composite films, P3HT:PC61BMs and n-channel thin film field-effect transistors of PC61BMs suggested that the short polaron lifetimes and low carrier mobilities were response for reduced Jsc. All these results demonstrated that it was important to develop an electron acceptor which has both high carrier mobility, and good compatibility with the electron donor conjugated polymer for approaching high performance PSCs.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.51172067)the Hunan Provincial Natural Science Fund for Distinguished Young Scholars,China(Grant No.13JJ1013)+1 种基金the Specialized Research Fund for the Doctoral Program of Higher Education,China(Grant No.20130161110036)the New Century Excellent Talents in University,China(Grant No.NCET-12-0171.D)
文摘We calculate the electronic properties and carrier mobility of perovskite CH3NH3SnI3as a solar cell absorber by using the hybrid functional method. The calculated result shows that the electron and hole mobilities have anisotropies with a large magnitude of 1.4 × 104cm2·V-1·s-1along the y direction. In view of the huge difference between hole and electron mobilities, the perovskite CH3NH3 Sn I3can be considered as a p-type semiconductor. We also discover a relationship between the effective mass anisotropy and electronic occupation anisotropy. The above results can provide reliable guidance for its experimental applications in electronics and optoelectronics.
基金funded by Australian Research Council discovery project DP140103041Future Fellowship FT160100205
文摘Two-dimensional(2D) materials have attracted extensive interest due to their excellent electrical, thermal,mechanical, and optical properties. Graphene has been one of the most explored 2D materials. However, its zero band gap has limited its applications in electronic devices. Transition metal dichalcogenide(TMDC), another kind of 2D material,has a nonzero direct band gap(same charge carrier momentum in valence and conduction band) at monolayer state,promising for the efficient switching devices(e.g., field-effect transistors). This review mainly focuses on the recent advances in charge carrier mobility and the challenges to achieve high mobility in the electronic devices based on 2DTMDC materials and also includes an introduction of 2D materials along with the synthesis techniques. Finally, this review describes the possible methodology and future prospective to enhance the charge carrier mobility for electronic devices.
基金National Natural Science Foundation of China,Grant/Award Numbers:51933010,22203028。
文摘Donor–acceptor(D-A)conjugated polymers have demonstrated great potential in organicfield-effect transistors application,and their aggregated structure is a crucial factor for high charge mobility.However,the aggregated structure of D-A conjugated polymerfilms is complex and the structure–property relationship is difficult to understand.This review provides an overview of recent progress in controlling the aggregated structure of D-A conjugated polymerfilms for higher mobility,including the mechanisms,methods,and properties.Wefirst discuss the multilevel microstructures of D-A conjugated polymerfilms,and then summarize the current understanding of the relationship betweenfilm microstructures and charge transport properties.Subsequently,we review the theory of D-A conjugated polymer crystallization.After that,we summarize the common methods to control the aggregated structure of semi-crystalline and near-amorphous D-A conjugated polymerfilms,such as crystallites and aggregates,tie chains,film alignment,and attempt to understand them from the basic theory of polymer crystallization.Finally,we provide the current challenges in controlling the aggregated structure of D-A conjugated polymerfilms and in understanding the structure–property relationship.
基金supported by the NSFC(21703241)the Youth Innovation Promotion Association CAS(2019188)the DICP I201913。
文摘Organolead halide perovskite solar cells have attracted extensive interests in recent years. Thanks to innovations in materials process and technology, the power conversion efficiency (PCE) of perovskites-based solar cells increases from 3.8% to 25.2%[1–4].In evaluating the quality of perovskite materials, a few key photophysical properties such as the lifetime, mobility and diffusion length of photogenerated carriers are usually measured.
基金supported by the National Natural Science Foundation of China(Grant No.51572219)the Natural Science Foundation of Shaanxi Province,China(Grant No.2015JM1018)+3 种基金the Graduate Innovation Fund of Northwest University of China(Grant No.YJG15007)the Henan Provincial Foundation and Frontier Technology Research Program,China(Grant Nos.2013JCYJ12 and 2013JCYJ13)the Fund from Henan University of Technology,China(Grant No.2014YWQN08)the Natural Science Fund from the Henan Provincial Education Department,China(Grant No.16A140027)
文摘The structural, electronic, and elastic properties of cubic HC（NH2）2PbI3 perovskite are investigated by density functional theory using the Tkatchenko-Scheffler pairwise dispersion scheme. Our relaxed lattice parameters are in agreement with experimental data. The hydrogen bonding between NH2 and I ions is found to have a crucial role in FAPbI3 stability. The first calculated band structure shows that HC（NH2）2PbI3 has a direct bandgap （1.02 eV） at R-point, lower than the bandgap （1.53 eV） of CH3NH3PbI3. The calculated density of states reveals that the strong hybridization of s（Pb）-p（I） orbital in valence band maximum plays an important role in the structural stability. The photo-generated effective electron mass and hole mass at R-point along the R-Γ and R-M directions are estimated to be smaller：me^＊=0.06m0 and mh^＊=0.08m0 respectively, which are consistent with the values experimentally observed from long range photocarrier transport. The elastic properties are also investigated for the first time, which shows that HC（NH2）2PbI3 is mechanically stable and ductile and has weaker strength of the average chemical bond. This work sheds light on the understanding of applications of HC（NH2）2PbI3 as the perovskite in a planar-heterojunction solar cell light absorber fabricated on flexible polymer substrates.
文摘This paper designs a mechanical swing of placementing mobile phone, which is inspired by the mechanical watch automatic winding process. The use of the kinetic energy generated by human body motion drives the wheel swing and the generator, it can carry out mobile phone additional charge through the electronic components rectifier and DC/DC converter regulator, the use of human motion and light energy can extend a fixed charge mobile phone standby time. The human motion power uses electromagnetic coupling technique and collects energy by using foot swing, solar power generation uses DSP chip in TMS320F28927 control a plurality of charging circuit, inverter circuit and solar maximum power point tracking by sampling and multiple output PWM wave. Finally, charging process has the basic constant current process discovered by device testing, the design of human motion and light energy mobile phone charger can satisfy the need of mobile phone rechargeable lithium batteries.
基金supported by the National Key Basic Research and Development Program of China (2009CB623604)the National Natural Science Foundation of China (50990060, 51073809 and 21161160447)
文摘The hole and electron mobilities of the amorphous films of the organic semiconductor 4,4′-N,N′-dicarbazole-biphenyl (CBP) at different electric fields were measured through the time of flight (TOF) method. Based on its crystalline structure, the hole and electron mobilities of CBP were calculated. A detailed comparison between experimental and theoretical results is necessary for further understanding its charge transport properties. In order to do this, charge mobilities at zero electric field, μ(0), were deduced from experimental data as a link between experimental and theoretical data. It was found that the electron transport of CBP is less affected by traps compared with its hole transport. This unusual phenomenon can be understood through the distributions of frontier molecular orbitals. We showed that designing materials with frontier molecular orbitals localized at the center of the molecule has the potency to reduce the influence of traps on charge transport and provide new insights into designing high mobility charge transport materials.
基金financially supported by the Major State Basic Research Development Programs of China (2011CBA00701)the National Natural Science Foundation of China (21003030 and 20973049)+1 种基金the Open Project of State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology (HC201117)and the China Postdoctoral Science Foundation (20110490102)
文摘Crystal packing has strong influence on the charge mobility for organic semiconductors, so the elucidation of the structure-property relationship is important for the design of high-performance organic semiconductors. Halogen substitution has been shown to be a promising strategy to alter the crystal structure without significantly changing the molecular size in previous reports. This paper studies the influence of halogenation on charge transport in single crystals of chrysene derivatives from a theoretical standpoint. The structure-property relationship is first rationalized by investigating the reorganization energy and electronic coupling from the density functional theory calculations. Based on the Marcus charge transfer theory, the mobilities in the molecular monolayer are then calculated with the random walk simulation technique from which the angular resolution anisotropic mobilities are obtained on the fly. It is shown that the mobilities become much larger for holes than those for electrons in the molecular monolayer when the halogenation occurs. Furthermore, the intra-layer charge transport is little influenced by the inter-layer pathways in the single crystals of the halogenated chrysene derivatives, while the opposite case is shown for the crystal of the nonhalogenated chrysene derivative. The reason for the variations of charge transport is discussed theoretically.
文摘Charge carrier mobility is one of the most significant properties for organic semiconductors. In this work, the electronic structures and charge transport properties of 9,10-bis（（E）-2-（pyrid-n-yl）vinyl） （n=2, 3, 4） anthracene （BP2VA, BP3VA and BP4VA） were investigated via the analysis of the molecular geometry, the reorganization en- ergy, the frontier orbital and density of state, as well as the electronic coupling and the charge mobility. The results indicated that the linkage between 9,10-divinyl anthracene unit and pyridine （ortho-, meta- and para-） influenced not only the intra-molecular conformation （i.e., the reorganization energies）, but also the intermolecular interaction （i.e., transfer integrals）, and finally the charge mobility of the molecules. It is also found that： （1） The calculated charge mobilties of holes are dozens of times higher than those of electrons for the three molecules. （2） The charge mobilities of hole and electron of the three molecules display the trend： μBP4VA〉μBPZVA〉μBP3VA, and the hole mobility of BP4VA is as high as as-cm^2/（V·s）.
基金supported by the Key Laboratory for New Molecule Material DesignFunction of Tianshui Normal University+3 种基金the Scientific Research Projects of Middle-agedYoung Researchers in Tianshui Normal University (TSA1116)the National Natural Science Foundation of China (21071110)the Fund of the Educational Commission of Gansu Province (1108-03)
文摘Tetrathiafulvalene (TTF) is a kind of fused ring aromatic compound containing four sulfur atoms in one molecule, which is well known as a charge transport material. In order to calculate the charge mobility of this semiconductor, Marcus electron transfer theory and the embedded model, which can give small intramolecular reorganization energies, were employed. The calculated results were in good agreement with the experimental values, so the above computing model is appropriate to assess the electrical property of TTF. On this basis, we predicted the charge mobility of 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP) crystals, for which the molecular structure is similar to TTF. The calculated results indicated that BDH-TTP is a p-type material, which has a better performance than TTF in hole transfer due to larger hole coupling and the smaller hole injection barrier. In addition, the direct coupling (DC) and the site energy correction (SEC) methods were used to calculate the charge transfer integrals. Although the results were slightly different, the qualitative trends were the same. Furthermore we took into account the anisotropic transfer properties of TTF and BDH-TTF, since obviously the mobilities along one dimension are larger than those along three dimensions. Finally, natural bond orbital analysis was used to study the interactions in all of the dimers.
基金supported by the National Natural Science Foundation of China(81303246)the Jiangsu Provincial Natural Science Foundation of China(BK2011815)+1 种基金the ‘Qing Lan’ Project from Jiangsu Provincial Framework Teacher Support Schemethe Projects of priority-discipline for colleges and universities of Jiangsu Province
文摘AIM: Variation in structure-related components in plant products prompted the trend to establish methods, using multiple or total analog analysis, for their effective quality control. However, the general use of routine quality control is restricted by the limited availability of reference substances. Using an easily available single marker as a reference standard to determine multiple or total analogs should be a practical option. METHOD: In this study, the Ultra-HPLC method was used for the baseline separation of the main components in ginseng extracts. Using a plant chemical component database, ginsenosides in ginseng extracts were identified by Ultra-HPLC-MS analysis. The charged aerosol detection(CAD) system with post-column compensation of the gradient generates a similar response for identical amounts of different analytes, and thus, the content of each ginsenoside in ginseng extracts was determined by comparing the analyte peak area with the reference standard(determination of total analogs by single marker, DTSM). The total ginsenoside content was determined by the summation of reference standard and other ginsenoside components. RESULTS: The results showed that DTSM approaches were available for the determination of total ginsenosides in a high purity ginseng extract because of the removal of impurities. In contrast, DTSM approaches might be suitable for determination of multiple ginsenosides without interference from impurities in the crude ginseng extract. CONCLUSION: Future practical studies similar to the present study should be conducted to verify that DTSM approaches based on CAD with post-column inverse gradient for uniform response are ideal for the quality control of plant products.
基金supported by the National Key R&D Program of China(2022YFA1203802 and 2021YFA1202903)the National Natural Science Foundation of China(92264202,61974060 and 61674080)the Innovation and Entrepreneurship Program of Jiangsu Province.
基金financially supported by the National Natural Science Foundation of China(Nos.21922503 and 22173023)Natural Science Foundation of Shanghai(No.21ZR1405800)。
文摘The formation of cocrystallization in two various conjugated components may endow the newly formed conjugated cocrystals with multiple functionalities and improved charge transport properties.However,compared to conjugated small molecules,this strategy is rather limitedly realized in conjugated polymers.Herein,a simple meniscus-assisted solution printing(MASP)strategy is utilized to achieve the cocrystallization in the blends of two conjugated polymers,i.e.,poly(3-hexylthiophene)(P3HT)and poly(3-octylthiophene)(P3OT),and the cocrystalline structures are correlated closely to their charge mobilities.The P3HT/P3OT blends phase separate and crystallize individually in their drop-cast thin films.When subjecting the P3HT/P3OT blended solution to MASP,the confined solvent evaporation between two nearly parallel plates triggers them to cocrystallize progressively when accelerating the moving lower plate.The cocrystallization kinetics and the changes in P3HT/P3OT molecular structures are elucidated.Finally,these different crystalline structures of P3HT/P3OT blends are applied in organic fieldeffect transistors,imparting the cocrystallization-enhanced charge transport than respective P3HT and P3OT crystal domains.Such MASP method can be extended to craft cocrystals of other conjugated polymer blends for their diverse optoelectronic applications.
基金the National Natural Science Foundation of China (21290191)
文摘We introduce here a work package for a National Natural Science Foundation of China Major Project. We propose to develop computational methodology starting from the theory of electronic excitation processes to predicting the opto-electronic property for organic materials, in close collaborations with experiments. Through developing methods for the electron dynamics, considering superexchange electronic couplings, spin-orbit coupling elements between excited states, electron-phonon relaxation, intermolecular Coulomb and exchange terms we combine the statistical physics approaches including dynamic Monte Carlo, Boltzmann transport equation and Boltzmann statistics to predict the macroscopic properties of opto-electronic materials such as light-emitting efficiency, charge mobility, and exciton diffusion length. Experimental synthesis and characterization of D-A type ambipolar transport material as well as novel carbon based material will provide a test ground for the verification of theory.
基金This work was supported by the National Natural Science Foundation of China-the State Grid Corporation Joint Fund for Smart Grid(U1766219)the Fundamental Research Funds for the Central Universities(2019QN120).
文摘Silicone gel is a prevailing material for encapsulation in insulated gate bipolar transistor(IGBT)power modules.The space charge transport behavior in silicone gel is significant to evaluate the electrical insulation characteristics.This paper focuses on the trap characteristics and electrical properties of the silicone gel,which were rarely studied before.The experiments are performed on the surface potential decay of silicone gel after the charge injection.Then,the energy distributions of electron or hole traps are determined by a double-trap energy level model,which can be fitted by the Gaussian distribution.In addition,the mobilities of positive and negative charges are determined,which are 1.38×10^(-12) m^(2)·V^(-1)·s^(-1) and 1.74×10^(12) m^(2)·V^(-1)·s^(-1),respectively.Furthermore,considering the heat as a byproduct resulting in thermal issues,the temperature-dependence of surface potential decay characteristics are also studied in this paper.When temperature rises,the decay rate of surface potential increases,especially when the temperature is higher than 80℃.Finally,the contrastive analysis illustrates that the trap characteristics of silicone gel are between the trap characteristics in liquid-state material and solid-state material,which supports the phenomenon that silicone gel is more resistive to the sharp edges in power modules.This work can provide a useful reference for the design of encapsulation in high-voltage IGBT power modules.
基金the National Natural Science Foundation of China (21290190)
文摘We present here a brief summary of a National Natural Science Foundation Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". The project focuses on theoretical investigation of the electronic structures and dynamic processes upon photo-and electric-excitation for molecules and aggregates. We aim to develop reliable methodology to predict the optoelectronic properties of molecular materials related to the electronic excitations and to apply in the experiments. We identify two essential scientific challenges: (i) nature of intramolecular and intermolecular electronic excited states; (ii) theoretical description of the dynamic processes of the coupled motion of electronic excitations and nucleus. We propose the following four subjects of research: (i) linear scaling time-dependent density-functional theory and its application to open shell system; (ii) computational method development of electronic excited state for molecular aggregates; (iii) theoretical investigation of the time evolution of the excited state dynamics; (iv) methods to predict the optoelectronic properties starting from electronic excited state investigation for organic materials and experimental verifications.
基金financially supported by the Postdoctoral Starting Foundation of Henan Normal University(01026500105)Young Scientists Foundation of Henan Normal University(01026400061)Henan Province basic and frontier technology research projects(1323004100247)
文摘This paper reports the synthesis and characteristics of a series of alkyl-substituted planar polymers. The physical properties are carefully tuned to optimize their photovoltaic performance. Depending on the length of soluble alkyl side chains which modify the structural order and orientation substantially in polymer backbones, the device performance can be improved significantly. The tuning of HOMO energy levels optimized polymers＇ spectral coverage of absorption and their hole mobility, as well as miscibility with fullerene; all these efforts enhanced polymer solar cell performances. The short- circuit current, Jsc for polymer solar cells was increased by adjusting polymer chain packing ability. It was found that films with well distributed polymer/fullerene interpenetrating network exhibit improved solar cell conversion efficiency. Enhanced efficiency up to 5.8% has been demonstrated. The results provide important insights about the roles of flexile chains in structure-property relationship for the design of new polymers to be used in high efficient solar cells.
基金the National Natural Science Foundation of China(21522209,21790362,21502218)the Strategic Priority Research Program of the Chinese Academy of Sciences(XDB12010100)the Science and Technology Commission of Shanghai Municipality(19XD1424700,18JC1410600)。
文摘The incorporation of heavy atoms into molecular backbone is an extremely straightforward strategy for fine-tuning the optoelectronic properties of organic semiconductors.However,it is rarely studied in n-type small molecules.Herein,by selenium substitution of NDI3 HU-DTYM2,two Se-decorated core-expanded naphthalene diimides(NDI)derivatives DTYM-NDI3 HUDSYM(1)and NDI3 HU-DSYM2(2)were synthesized.In comparison with the reference S-containing compound NDI3 HUDTYM2,the highest occupied molecular orbital(HOMO)and lowest unoccupied molecular orbital(LUMO)energy levels of 1 and 2 were fine-tuned with?HOMO of about 0.2 e V,?LUMO of 0.1 e V and the narrowed HOMO-LUMO gaps.More surprisingly,the as-spun organic thin film transistors(OTFTs)based on 1 and 2 both showedμe,satvalues as high as1.0 cm2 V-1 s-1,which are 2-fold higher than that of NDI3 HU-DTYM2 with the same device structure and measurement conditions.In addition,the single crystal OFET devices based on Se-containing compound NDI2 BO-DSYM2 showed a highμe,satvalue of 1.30 cm2 V-1 s-1.The molecular packing of NDI2 BO-DSYM2 in single crystals(two-dimensional supramolecular structure formed by intermolecular Se···Se interactions)is quite different from that of a S-containing compound NDI-DTYM2(one dimensional supramolecular structure formed by intermolecularπ-πstacking).Therefore,the Se substitution can cause dramatic change about molecular stacking model,giving rise to high n-type OTFT performance.Our results demonstrated an effective strategy of the heavy atom effect for designing novel organic semiconductors.
基金supported by the National Natural Science Fundation of China (21574013, 51673028)the Fundamental Research Funds for the Central Universities
文摘Two new fused ring electron acceptors(FREAs)IDT-IC-T and IDT-IC-B with thienyl or phenyl substituents at the terminal INCN unit are synthesized.Theoretical calculations indicate that the two acceptors dominantly favor an intermolecularπ-πstacking between the flanking terminal groups.The twist angle between the aryl substituent and INCN unit has a significant influence on theπ-πstacking distance of terminal unit.IDT-IC-T with a smaller twist angle has a shorterπ-πstacking distance than that of IDT-IC-B with a larger twist angle.In addition,extending the conjugation also affects the blend film morphology.IDT-IC-T and IDT-IC-B based photoactive films show appropriate nanoscale phase separations;whereas,blend films based on the parent compound IDT-IC show large-size acceptor domains.As expected,PBDB-T:IDT-IC-T blend films show higher and more balanced electron and hole mobilities.Moreover,these two acceptors present a good charge-transport connectivity arising from the extended conjugation and the increased intermolecular overlapping.Ultimately,IDT-IC-T demonstrates the highest electron mobility(1.47×10^(-4)cm^2V^(-1)s^(-1))and the best power conversion efficiency(PCE)of 9.43%.As for IDT-IC,which only shows an electron mobility of 7.33×10^(-5)cm^2V^(-1)s^(-1)and a PCE of 5.82%.These findings provide a facile and effective way to improve the photovoltaic performance.
基金Fund for Overseas Chinese Scholarsthe National Natural Science Foundation of China (50828301)
文摘Polymer solar cells (PSCs) made by poly(3-hexylthiophene) (P3HT) with multi-adducts fullerenes, [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM), PC61BM-bisadduct (bisPC61BM) and PC61BM-trisadduct (trisPC61BM), were reported. Electrochemistry studies indicated that PC61BM, bisPC61BM and trisPC61BM had step-up distributional lowest unoccupied molecular orbital (LUMO) energy. PSCs made by P3HT with above PC61BMs show a trend of enlarged open-circuit voltages, which is in good agreement with the energy difference between the LUMO of PC61BMs and the HOMO of P3HT. On the contrary, reduced short-circuit currents (Jsc) were observed. The investigation of photo responsibility, dynamics analysis based on photo-induced absorption of composite films, P3HT:PC61BMs and n-channel thin film field-effect transistors of PC61BMs suggested that the short polaron lifetimes and low carrier mobilities were response for reduced Jsc. All these results demonstrated that it was important to develop an electron acceptor which has both high carrier mobility, and good compatibility with the electron donor conjugated polymer for approaching high performance PSCs.
