The method to fluorinate the terminal group has achieved remarkable success and been widely used to fine-tune the intrinsic properties of organic acceptor materials.Referring to chlorination,however,it gets less atten...The method to fluorinate the terminal group has achieved remarkable success and been widely used to fine-tune the intrinsic properties of organic acceptor materials.Referring to chlorination,however,it gets less attention and remains ambiguous effect on organic photovoltaic(OPV)cells.Herein,a new non-fullerene acceptor named Y19 was reported with benzotriazole as the electron-deficient core and 2Cl-ICs as the strong electron-withdrawing end groups.Y19 exhibits a wide film absorption band from 600 nm to 948 nm and low LUMO(the lowest unoccupied molecular orbital)energy level of−3.95 eV.Photovoltaic devices based on PM6:Y19 show high-power conversion efficiency(PCE)of 12.76%with high open-circuit voltage(Voc)of 0.84 V,short-circuit current density(Jsc)of 22.38 mA/cm2 and fill factor(FF)of 68.18%.Broad external quantum efficiency(EQE)response of over 60%in the range of 480−860 nm can be obtained.This study demonstrates that chlorination,as a low-cost molecular design strategy,has its own superiorities to improve device performance and promote the potential application in OPV.展开更多
The electronic properties of sphalerite(110) surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory,and the effects of vacancy defect on the copper activation of sphalerite were inves...The electronic properties of sphalerite(110) surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory,and the effects of vacancy defect on the copper activation of sphalerite were investigated.The calculated results indicate that surface state occurs in the band gap of Zn-vacancy sphalerite,which is from the contribution of S 3p orbital at the first layer of the surface.The presence of S-vacancy results in surface state appearing near the Fermi level and the bottom of conductor band,which are composed of S 3p and Zn 4s orbital,respectively.The surface structure of Zn-vacancy sphalerite is more stable than S-vacancy surface due to the occupation of Zn-vacancy by Cu atoms;hence,the substitution reaction of Cu for Zn vacancy is easier than the substitution of Cu for Zn atoms with S-vacancy surface.展开更多
The electronic properties and stability of Li-doped ZnO with various defects have been stud- ied by calculating the electronic structures and defect formation energies via first-principles calculations using hybrid Ha...The electronic properties and stability of Li-doped ZnO with various defects have been stud- ied by calculating the electronic structures and defect formation energies via first-principles calculations using hybrid Hartree-Fock and density functional methods. The results from formation energy calculations show that Li pair complexes have the lowest formation energy in most circumstances and they consume most of the Li content in Li doped ZnO, which make the p-type conductance hard to obtain. The formation of Li pair complexes is the main obstacle to realize p-type conductance in Li doped ZnO. However, the formation energy of Lizn decreases as environment changes from Zn-rich to O-rich and becomes more stable than that of Li-pair complexes at highly O-rich environment. Therefore, p-type conductance can be obtained by Li doped ZnO grown or post annealed in oxygen rich atmosphere.展开更多
From the UV?Vis absorption spectra,the FT-IR absorption spectra and the Raman spectra,it is deduced that Co ionsprimarily occupy the tetrahedral(A)site,with a minor number of them entering into the octahedral(B)site i...From the UV?Vis absorption spectra,the FT-IR absorption spectra and the Raman spectra,it is deduced that Co ionsprimarily occupy the tetrahedral(A)site,with a minor number of them entering into the octahedral(B)site in the Ni1?xCoxCr2O4compounds.The origin of the position disorder of the Co ions is consistent with the similar ionic radii of the Co ion(0.65?)and theCr ion(0.62?)at B site.The FT-IR peak at about510cm?1shifts towards high frequency side with the increasing cobalt content.Itis resulted from the reduction of the cation?oxygen distance in the octahedron by the replacement of the Ni2+with the Co2+ions.Themagnetic measurement shows that Curie temperatures(TC)are75and90K for the compounds with x=0.2and0.8,respectively.展开更多
Defect-based engineering of carbon nanostructures is becoming an important and powerful method to modify the electron transport properties in graphene nanoribbon FETs. In this paper, the impact of the position and sym...Defect-based engineering of carbon nanostructures is becoming an important and powerful method to modify the electron transport properties in graphene nanoribbon FETs. In this paper, the impact of the position and symmetry of the ISTW defect on the performance of low dimensional 9AGNR double-gate graphene nanoribbon FET (DG-GNRFET) is investigated. Analyzing the transmission spectra, density of states and current-voltage characteristics shows that the defect effect on the electron transport is considerably varied depending on the positions and the orientations (the symmetric and asymmetric configuration) of the ISTW defect in the channel length. Based on the results, the asymmetric ISTW defect leads to a more controllability of the gate voltages over drain current, and drain current increases more than 5 times. The results have also con rmed the ISTW defect engineering potential on controlling the channel electrical current of DG-AGNR FET.展开更多
Electron relaxation time and density of states near the Fermi level were calculated for ＂dirty＂ carbon nanotubes taking into account multiple elastic electrons scattering on impurities and structural inhomogeneities...Electron relaxation time and density of states near the Fermi level were calculated for ＂dirty＂ carbon nanotubes taking into account multiple elastic electrons scattering on impurities and structural inhomogeneities of a short-range order type. A possible explanation of low-temperature behavior of density of states and electrical conductivity depending on defect structure, impurities and chirality is presented.展开更多
The effects of Mg doping(MgAl) and native N vacancy(VN) on the electronic structures and transport properties of Al N nanowire(Al NNW) were theoretically investigated by using density functional theory. Either the MgA...The effects of Mg doping(MgAl) and native N vacancy(VN) on the electronic structures and transport properties of Al N nanowire(Al NNW) were theoretically investigated by using density functional theory. Either the MgAl defect or the VN defect prefers to be formed on the Al NNW surfaces. Both MgAl and VN defects could increase the conductivity owing to introducing a defect band inside the band gap of Al N and split the Al N band gap into two subgaps. The defect concentration has little influence on the magnitude of the subgaps. The MgAl serves as a shallow acceptor rendering the nanowire a p-type conductor. The VN introduces a deep donor state enabling the nanowire an n-type conductor. The MgAl systems exhibit higher conductivity than the VN ones owing to the narrow subgaps of MgAl systems. The conductivity is roughly proportional to the defect concentration in the MgAl and VN defect systems. When the MgAl and VN coexist, the hole state of the MgAl defect and the electron state of the VN defect will compensate each other and their coupling state appears just above the valence-band maximum leading to a little decrease of the band gap compared with the pure Al NNW, which is unfavorable for the enhancing of the conductivity.展开更多
Imidazo[1,2-a]pyridines are present in numerous biologically active compounds as the core structural motif.Herein,we report an asymmetric interrupted Barton-Zard reaction of electron-deficient imidazo[1,2-a]pyridines ...Imidazo[1,2-a]pyridines are present in numerous biologically active compounds as the core structural motif.Herein,we report an asymmetric interrupted Barton-Zard reaction of electron-deficient imidazo[1,2-a]pyridines withα-substituted isocyanoacetates.The reaction enables the dearomatization of 8-nitroimidazo[1,2-a]pyridines and hence offers straightforward access to an array of optically active highly functionalized imidazo[1,2-a]pyridine derivatives that possess three contiguous stereogenic centers in good yields(up to 98%)with high stereoselectivities(>19:1 dr,>99%ee).It is worth noting that the catalytic system consisting of a chiral squaramide and silver oxide displays remarkable reactivity and stereoselectivity,and a gram-scale reaction is compatible with the catalyst loading of 0.5 mol%.In addition,the synthetic potential of this method was showcased by versatile transformations of the product.展开更多
基金Project(21875286)supported by the National Natural Science Foundation of China。
文摘The method to fluorinate the terminal group has achieved remarkable success and been widely used to fine-tune the intrinsic properties of organic acceptor materials.Referring to chlorination,however,it gets less attention and remains ambiguous effect on organic photovoltaic(OPV)cells.Herein,a new non-fullerene acceptor named Y19 was reported with benzotriazole as the electron-deficient core and 2Cl-ICs as the strong electron-withdrawing end groups.Y19 exhibits a wide film absorption band from 600 nm to 948 nm and low LUMO(the lowest unoccupied molecular orbital)energy level of−3.95 eV.Photovoltaic devices based on PM6:Y19 show high-power conversion efficiency(PCE)of 12.76%with high open-circuit voltage(Voc)of 0.84 V,short-circuit current density(Jsc)of 22.38 mA/cm2 and fill factor(FF)of 68.18%.Broad external quantum efficiency(EQE)response of over 60%in the range of 480−860 nm can be obtained.This study demonstrates that chlorination,as a low-cost molecular design strategy,has its own superiorities to improve device performance and promote the potential application in OPV.
基金Project(50864001) supported by the National Natural Science Foundation of China
文摘The electronic properties of sphalerite(110) surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory,and the effects of vacancy defect on the copper activation of sphalerite were investigated.The calculated results indicate that surface state occurs in the band gap of Zn-vacancy sphalerite,which is from the contribution of S 3p orbital at the first layer of the surface.The presence of S-vacancy results in surface state appearing near the Fermi level and the bottom of conductor band,which are composed of S 3p and Zn 4s orbital,respectively.The surface structure of Zn-vacancy sphalerite is more stable than S-vacancy surface due to the occupation of Zn-vacancy by Cu atoms;hence,the substitution reaction of Cu for Zn vacancy is easier than the substitution of Cu for Zn atoms with S-vacancy surface.
文摘The electronic properties and stability of Li-doped ZnO with various defects have been stud- ied by calculating the electronic structures and defect formation energies via first-principles calculations using hybrid Hartree-Fock and density functional methods. The results from formation energy calculations show that Li pair complexes have the lowest formation energy in most circumstances and they consume most of the Li content in Li doped ZnO, which make the p-type conductance hard to obtain. The formation of Li pair complexes is the main obstacle to realize p-type conductance in Li doped ZnO. However, the formation energy of Lizn decreases as environment changes from Zn-rich to O-rich and becomes more stable than that of Li-pair complexes at highly O-rich environment. Therefore, p-type conductance can be obtained by Li doped ZnO grown or post annealed in oxygen rich atmosphere.
基金Project(11264024)supported by the National Natural Science Foundation of ChinaProjects(2015MS0102,2015MS0524)supported by Natural Science Foundation of Inner Mongolia,China
文摘From the UV?Vis absorption spectra,the FT-IR absorption spectra and the Raman spectra,it is deduced that Co ionsprimarily occupy the tetrahedral(A)site,with a minor number of them entering into the octahedral(B)site in the Ni1?xCoxCr2O4compounds.The origin of the position disorder of the Co ions is consistent with the similar ionic radii of the Co ion(0.65?)and theCr ion(0.62?)at B site.The FT-IR peak at about510cm?1shifts towards high frequency side with the increasing cobalt content.Itis resulted from the reduction of the cation?oxygen distance in the octahedron by the replacement of the Ni2+with the Co2+ions.Themagnetic measurement shows that Curie temperatures(TC)are75and90K for the compounds with x=0.2and0.8,respectively.
文摘Defect-based engineering of carbon nanostructures is becoming an important and powerful method to modify the electron transport properties in graphene nanoribbon FETs. In this paper, the impact of the position and symmetry of the ISTW defect on the performance of low dimensional 9AGNR double-gate graphene nanoribbon FET (DG-GNRFET) is investigated. Analyzing the transmission spectra, density of states and current-voltage characteristics shows that the defect effect on the electron transport is considerably varied depending on the positions and the orientations (the symmetric and asymmetric configuration) of the ISTW defect in the channel length. Based on the results, the asymmetric ISTW defect leads to a more controllability of the gate voltages over drain current, and drain current increases more than 5 times. The results have also con rmed the ISTW defect engineering potential on controlling the channel electrical current of DG-AGNR FET.
文摘Electron relaxation time and density of states near the Fermi level were calculated for ＂dirty＂ carbon nanotubes taking into account multiple elastic electrons scattering on impurities and structural inhomogeneities of a short-range order type. A possible explanation of low-temperature behavior of density of states and electrical conductivity depending on defect structure, impurities and chirality is presented.
基金supported by the National Natural Science Foundation of China(Grant Nos.51073048,51473042)the Leaders in Academe of Har-bin City of China(Grant No.2013RFXXJ024)the Science Foundation for Backup Leader of Leading Talent Echelon in Heilongjiang Province
文摘The effects of Mg doping(MgAl) and native N vacancy(VN) on the electronic structures and transport properties of Al N nanowire(Al NNW) were theoretically investigated by using density functional theory. Either the MgAl defect or the VN defect prefers to be formed on the Al NNW surfaces. Both MgAl and VN defects could increase the conductivity owing to introducing a defect band inside the band gap of Al N and split the Al N band gap into two subgaps. The defect concentration has little influence on the magnitude of the subgaps. The MgAl serves as a shallow acceptor rendering the nanowire a p-type conductor. The VN introduces a deep donor state enabling the nanowire an n-type conductor. The MgAl systems exhibit higher conductivity than the VN ones owing to the narrow subgaps of MgAl systems. The conductivity is roughly proportional to the defect concentration in the MgAl and VN defect systems. When the MgAl and VN coexist, the hole state of the MgAl defect and the electron state of the VN defect will compensate each other and their coupling state appears just above the valence-band maximum leading to a little decrease of the band gap compared with the pure Al NNW, which is unfavorable for the enhancing of the conductivity.
基金supported by the National Key R&D Program of China(2021YFA1500100)the National Natural Science Foundation of China(21821002,22031012,and 22171282)the Science and Technology Commission of Shanghai Municipality(19590750400 and 21520780100)。
文摘Imidazo[1,2-a]pyridines are present in numerous biologically active compounds as the core structural motif.Herein,we report an asymmetric interrupted Barton-Zard reaction of electron-deficient imidazo[1,2-a]pyridines withα-substituted isocyanoacetates.The reaction enables the dearomatization of 8-nitroimidazo[1,2-a]pyridines and hence offers straightforward access to an array of optically active highly functionalized imidazo[1,2-a]pyridine derivatives that possess three contiguous stereogenic centers in good yields(up to 98%)with high stereoselectivities(>19:1 dr,>99%ee).It is worth noting that the catalytic system consisting of a chiral squaramide and silver oxide displays remarkable reactivity and stereoselectivity,and a gram-scale reaction is compatible with the catalyst loading of 0.5 mol%.In addition,the synthetic potential of this method was showcased by versatile transformations of the product.
