Materials with kagome lattices have attracted significant research attention due to their nontrivial features in energy bands.We theoretically investigate the evolution of electronic band structures of kagome lattices...Materials with kagome lattices have attracted significant research attention due to their nontrivial features in energy bands.We theoretically investigate the evolution of electronic band structures of kagome lattices in response to uniaxial strain using both a tight-binding model and an antidot model based on a periodic muffin-tin potential.It is found that the Dirac points move with applied strain.Furthermore,the flat band of unstrained kagome lattices is found to develop into a highly anisotropic shape under a stretching strain along y direction,forming a partially flat band with a region dispersionless along ky direction while dispersive along kx direction.Our results shed light on the possibility of engineering the electronic band structures of kagome materials by mechanical strain.展开更多
Transition-metal phosphides(TMPs)with high catalytic activity are widely used in the design of electrodes for water splitting.However,a major challenge is how to achieve the trade-off between activity and stability of...Transition-metal phosphides(TMPs)with high catalytic activity are widely used in the design of electrodes for water splitting.However,a major challenge is how to achieve the trade-off between activity and stability of TMPs.Herein,a novel method for synthesizing CoP nanoparticles encapsu-lated in a rich-defect carbon shell(CoP/DCS)is developed through the self-assembly of modified polycyclic aromatic molecules.The graft and removal of high-activity C-N bonds of aromatic molecules render the controllable design of crystallite defects of carbon shell.The density functional theory calculation indicates that the carbon defects with unpaired electrons could effectively tailor the band structure of CoP.Benefiting from the improved activity and corrosion resistance,the CoP/DCS delivers outstanding difunctional hydrogen evolution reaction(88 mV)and oxygen evolution reaction(251 mV)performances at 10 mA cm^(−2)current density.Furthermore,the coupled water electrolyzer with CoP/DCS as both the cathode and anode presents ultralow cell voltages of 1.49 V to achieve 10 mA cm^(−2)with long-time stability.This strategy to improve TMPs electrocatalyst with rich-DCS and heterogeneous structure will inspire the design of other transition metal compound electrocatalysts for water splitting.展开更多
Metal halide perovskite nanostructures have emerged as low-dimensional semiconductors of great significance in many fields such as photovoltaics,photonics,and optoelectronics.Extensive efforts on the controlled synthe...Metal halide perovskite nanostructures have emerged as low-dimensional semiconductors of great significance in many fields such as photovoltaics,photonics,and optoelectronics.Extensive efforts on the controlled synthesis of perovskite nanostructures have been made towards potential device applications.The engineering of their band structures holds great promise in the rational tuning of the electronic and optical properties of perovskite nanostructures,which is one of the keys to achieving efficient and multifunctional optoelectronic devices.In this article,we summarize recent advances in band structure engineering of perovskite nanostructures.A survey of bandgap engineering of nanostructured perovskites is firstly presented from the aspects of dimensionality tailoring,compositional substitution,phase segregation and transition,as well as strain and pressure stimuli.The strategies of electronic doping are then reviewed,including defect-induced self-doping,inorganic or organic molecules-based chemical doping,and modification by metal ions or nanostructures.Based on the bandgap engineering and electronic doping,discussions on engineering energy band alignments in perovskite nanostructures are provided for building high-performance perovskite p-n junctions and heterostructures.At last,we provide our perspectives in engineering band structures of perovskite nanostructures towards future low-energy optoelectronics technologies.展开更多
A numerical method, the so-called multiple monopole(MMoP) method,based on the generalized multipole technique(GMT) is proposed to calculate the band structures of in-plane waves in two-dimensional phononic crystals, w...A numerical method, the so-called multiple monopole(MMoP) method,based on the generalized multipole technique(GMT) is proposed to calculate the band structures of in-plane waves in two-dimensional phononic crystals, which are composed of arbitrarily shaped cylinders embedded in a solid host medium. To find the eigenvalues(eigenfrequencies) of the problem, besides the sources used to expand the wave fields, an extra monopole source is introduced which acts as the external excitation. By varying the excitation frequency, the eigenvalues can be localized as the extreme points of an appropriately chosen function. By sweeping the frequency range of interest and the boundary of the irreducible first Brillouin zone(FBZ), the band structures can be obtained. Some typical numerical examples with different acoustic impedance ratios and with inclusions of various shapes are presented to validate the proposed method.展开更多
Artificially constructed van der Waals heterostructures(vdWHs)provide an ideal platform for realizing emerging quantum phenomena in condensed matter physics.Two methods for building vdWHs have been developed:stacking ...Artificially constructed van der Waals heterostructures(vdWHs)provide an ideal platform for realizing emerging quantum phenomena in condensed matter physics.Two methods for building vdWHs have been developed:stacking two-dimensional(2D)materials into a bilayer structure with different lattice constants,or with different orientations.The interlayer coupling stemming from commensurate or incommensurate superlattice pattern plays an important role in vdWHs for modulating the band structures and generating new electronic states.In this article,we review a series of novel quantum states discovered in two model vdWH systems—graphene/hexagonal boron nitride(hBN)hetero-bilayer and twisted bilayer graphene(tBLG),and discuss how the electronic structures are modified by such stacking and twisting.We also provide perspectives for future studies on hetero-bilayer materials,from which an expansion of 2D material phase library is expected.展开更多
This research paper is on Density Functional Theory (DFT) within Local Density Approximation. The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHIAIMS) code based on numerical...This research paper is on Density Functional Theory (DFT) within Local Density Approximation. The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHIAIMS) code based on numerical atomic-centered orbital basis sets. The electronic band structure, total density of state (DOS) and band gap energy were calculated for Gallium-Arsenide and Aluminium-Arsenide in diamond structures. The result of minimum total energy and computational time obtained from the experimental lattice constant 5.63 A for both Gallium Arsenide and Aluminium Arsenide is -114,915.7903 eV and 64.989 s, respectively. The electronic band structure analysis shows that Aluminium-Arsenide is an indirect band gap semiconductor while Gallium-Arsenide is a direct band gap semiconductor. The energy gap results obtained for GaAs is 0.37 eV and AlAs is 1.42 eV. The band gap in GaAs observed is very small when compared to AlAs. This indicates that GaAs can exhibit high transport property of the electron in the semiconductor which makes it suitable for optoelectronics devices while the wider band gap of AlAs indicates their potentials can be used in high temperature and strong electric fields device applications. The results reveal a good agreement within reasonable acceptable errors when compared with the theoretical and experimental values obtained in the work of Federico and Yin wang [1] [2].展开更多
The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA) has been used to calculate structural and electronic properties of thallium pnictides TlX (X = Sb, Bi). As a fu...The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA) has been used to calculate structural and electronic properties of thallium pnictides TlX (X = Sb, Bi). As a function of volume, the total energy is evaluated. Apart from this, equilibrium lattice parameter, bulk modulus, first order derivative, electronic and lattice heat co-efficient, Debye temperature and Grüneisen constants, band structure and density of states are calculated. From energy band diagram, we observed metallic behaviour in TlSb and TlBi compounds. The equilibrium lattice constants agreed well with the available data.展开更多
Studies of the effects induced on the electron band structure after Na deposition, and subsequent heating, on a C-face 2 MLs graphene sample are reported. Na deposition shifts the Dirac point downwards from the Fermi ...Studies of the effects induced on the electron band structure after Na deposition, and subsequent heating, on a C-face 2 MLs graphene sample are reported. Na deposition shifts the Dirac point downwards from the Fermi level by about 0.5 eV due to electron doping. After heating at temperatures from around 120℃ to 300℃,thep-band appears considerably broadened. Collected Si 2p and Na 2p spectra then indicate Na intercalation in between the graphene layers and at the graphene SiC interface. The broadening is therefore interpreted to arise from the presence of two slightly shifted, but not clearly resolved,p-bands. Constant energy photoelectron distribution patterns, E(kx,ky);s, extracted from the clean 2MLs graphene C-face sample look very similar to earlier calculated distribution patterns for monolayer, but not Bernal stacked bilayer, graphene. After Na deposition the patterns extracted at energies below the Dirac point appear very similar so the doping had no pronounced effect on the shape or intensity distribution. At energies above the Dirac point the extracted angular distribution patterns show the flipped, “mirrored”, intensity distribution predicted for monolayer graphene at these energies. An additional weaker outer band is also discernable at energies above the Dirac point, which presumably is induced by the deposited Na.展开更多
So far,a clear understanding about the relationship of variable energy band structure with the corresponding charge-discharge process of energy storage materials is still lacking.Here,using optical spectroscopy(red-gr...So far,a clear understanding about the relationship of variable energy band structure with the corresponding charge-discharge process of energy storage materials is still lacking.Here,using optical spectroscopy(red-green-blue(RGB)value,reflectivity,transmittance,UV-vis,XPS,UPS)to studyα-Co(OH)_(2) electrode working in KOH electrolyte as the research object,we provide direct experimental evidence that:(1)The intercalation of OH-ions will reduce the valence/conduction band(VB and CB)and band gap energy(Eg)values;(2)The deintercalation of OH-ions corresponds with the reversion of VB,CB and E_(g) to the initial values;(3)The color of Co(OH)_(2) electrode also exhibit regular variations in RGB value during the charge-discharge process.展开更多
Charge density wave(CDW)is a phenomenon that occurs in materials,accompanied by changes in their intrinsic electronic properties.The study of CDW and its modulation in materials holds tremendous significance in materi...Charge density wave(CDW)is a phenomenon that occurs in materials,accompanied by changes in their intrinsic electronic properties.The study of CDW and its modulation in materials holds tremendous significance in materials research,as it provides a unique approach to controlling the electronic properties of materials.TiSe_(2) is a typical layered material with a CDW phase at low temperatures.Through V substitution for Ti in TiSe_(2),we tuned the carrier concentration in V_(x)Ti_(1-x)Se_(2) to study how its electronic structures evolve.Angle-resolved photoemission spectroscopy(ARPES)shows that the band-folding effect is sustained with the doping level up to 10%,indicating the persistence of the CDW phase,even though the band structure is strikingly different from that of the parent compound TiSe_(2).Though CDW can induce the band fold effect with a driving force from the perspective of electronic systems,our studies suggest that this behavior could be maintained by lattice distortion of the CDW phase,even if band structures deviate from the electron-driven CDW scenario.Our work provides a constraint for understanding the CDW mechanism in TiSe_(2),and highlights the role of lattice distortion in the band-folding effect.展开更多
This paper designs the thermal crystals composed of alloy materials with air holes and analyzes their properties of band structures,heat transmission,and flux spectra.Thermal crystals composed of Si-A(A=Ge,Sn,Pb)alloy...This paper designs the thermal crystals composed of alloy materials with air holes and analyzes their properties of band structures,heat transmission,and flux spectra.Thermal crystals composed of Si-A(A=Ge,Sn,Pb)alloys as background materials and air holes with square array are used to construct an elastic-constant periodic structure and their high-frequency phononic band is calculated by deploying finite element methods.Moreover,this paper investigates heat transmission through a finite array of thermally excited phonons and presents the thermal crystal with maximum heat transport.The results show that a wider bandgap could be achieved by increasing the air hole radius and decreasing the lattice constant.In the alloy materials,with increasing atomic radius and thus atomic mass(Ge,Sn,Pb),the frequency range(contributed to thermal conductivity)shifts towards lower frequency.Hence,the bandgap frequencies also shift toward low frequency,but this decreasing rate is not constant or in order,so former may have a faster or slower decreasing rate than the later.Thus,the frequency range for the contribution of heat transportation overlaps with the bandgap frequency range.The development of thermal crystals is promising for managing heat and controlling the propagation of the thermal wave.展开更多
We propose a finite element method to compute the band structures of dispersive photonic crystals in 3D.The nonlinear Maxwell’s eigenvalue problem is formulated as the eigenvalue problem of a holomorphic operator fun...We propose a finite element method to compute the band structures of dispersive photonic crystals in 3D.The nonlinear Maxwell’s eigenvalue problem is formulated as the eigenvalue problem of a holomorphic operator function.The N´ed´elec edge elements are employed to discretize the operators,where the divergence free condition for the electric field is realized by a mixed form using a Lagrange multiplier.The convergence of the eigenvalues is proved using the abstract approximation theory for holomorphic operator functions with the regular approximation of the edge elements.The spectral indicator method is then applied to compute the discrete eigenvalues.Numerical examples are presented demonstrating the effectiveness of the proposed method.展开更多
The propagation of surface acoustic waves(SAWs) in two-dimensional phononic crystals(PnCs) with and without coupling-enhancement slabs was theoretically investigated using a three-dimensional finite element method.Dif...The propagation of surface acoustic waves(SAWs) in two-dimensional phononic crystals(PnCs) with and without coupling-enhancement slabs was theoretically investigated using a three-dimensional finite element method.Different piezoelectric substrates,for example,lithium niobate(LiNbO_3),gallium nitride(GaN),and aluminium nitride(A1N),were taken into account.Compared to the PnCs without coupling-enhancement slabs,the coupling between each pillar and its nearest neighbor was largely enhanced in the presence of slabs.The bandwidth of the first directional band gap increased markedly compared with its initial value for the PnCs without a slab(within square symmetry).In addition,with increasing thicknesses of the slabs bonded between neighboring pillars,the first directional band-gap and second directional band gap of the PnCs tend to merge.Therefore,the structure with coupling-enhancement slabs can be used as an excellent electrical band elimination filter for most electro-SAW devices,offering a new strategy to realize chip-scale applications in electroacoustic signal processing,optoacoustic modulation,and even SAW microfluidic devices.展开更多
The complex band structures of a 1D anisotropic graphene photonic crystal are investigated, and the dispersion relations are confirmed using the transfer matrix method and simulation of commercial software. It is foun...The complex band structures of a 1D anisotropic graphene photonic crystal are investigated, and the dispersion relations are confirmed using the transfer matrix method and simulation of commercial software. It is found that the result of using effective medium theory can fit the derived dispersion curves in the low wave vector.Transmission, absorption, and reflection at oblique incident angles are studied for the structure, respectively.Omni-gaps exist for angles as high as 80° for two polarizations. Physical mechanisms of the tunable dispersion and transmission are explained by the permittivity of graphene and the effective permittivity of the multilayerstructure.展开更多
Nano Research volume We use polarized photocurrent spectroscopy in a nanowire device to investigate the band structure of hexagonal Wurtzite InAs.Signatures of optical transitions between four valence bands and two co...Nano Research volume We use polarized photocurrent spectroscopy in a nanowire device to investigate the band structure of hexagonal Wurtzite InAs.Signatures of optical transitions between four valence bands and two conduction bands are observed which are consistent with the symmetries expected from group theory.The ground state transition energy identified from photocurrent spectra is seen to be consistent with photoluminescence emitted from a cluster of nanowires from the same growth substrate.From the energies of the observed bands we determine the spin orbit and crystal field energies in Wurtzite InAs.This information is vital to the development of crystal phase engineering of this important III-V semiconductor.展开更多
Development of low-cost and efficient photocatalytic materials with visible-light response is of urgent need for solving energy and environmental problems.Here,a metal-free two-dimensional(2D)π-conjugated hybrid g-C_...Development of low-cost and efficient photocatalytic materials with visible-light response is of urgent need for solving energy and environmental problems.Here,a metal-free two-dimensional(2D)π-conjugated hybrid g-C_(3)N_(4)photocatalyst with tunable band structure was prepared by a novel one-pot bottom-up method based on a supersaturated precipitation process of urea and triethanolamine(TEOA)solution.The microstructure of the hybrid g-C_(3)N_(4)is revealed to be a compound of periodic tri-s-triazine units grafted with N-doped graphene(GR)fragments.From experimental evidence and theoretical calculations,the two differentπ-conjugated fragments in the hybrid g-C_(3)N_(4)material are proved to construct a 2D in-plane junction structure,thereby expanding the light absorption range and accelerating the interface charge transfer.Theπ-conjugated electron coupling in the 2D photocatalyst eliminates the grain boundary effect,and the coupled highest occupied molecular orbital(HOMO)effectively promotes the separation of photo-induced charge carriers.Compared with the g-C_(3)N_(4)prepared by the conventional method,the visible-light H2 production activity of the optimized sample is enhanced by 253%.This work provides a new strategy of constructing metal-free g-C_(3)N_(4)hybrids for efficient photocatalytic water splitting.展开更多
Band structure engineering is an effective strategy for the improvement in thermoelectric performance,especially in electrical transport properties.In this work,high pressure is employed to assist Te doping to rapidly...Band structure engineering is an effective strategy for the improvement in thermoelectric performance,especially in electrical transport properties.In this work,high pressure is employed to assist Te doping to rapidly realize modulation of band structure in BiCuSe_(1-x)Te_(x)O,and then achieving a superhigh carrier mobility of 129.6 cm^(2)V^(-1)s^(-1) due to significant reduction in the effective mass.The experimental observations have been verified by density functional theory(DFT)simulation.Meanwhile,the implementing of high pressure during synthesis process extends the optimization effect of Te doping on carrier-phonon transport of BiCuSeO system.The multiscale microstructures induced by synergistic effect of high pressure and Te content markedly modulate the scattering mechanisms of carriers and phonons,yielding an ultralow thermal conductivity of 0.3Wm^(-1)K^(-1) at 873 K and a moderate effect on low-energy carriers.Ultimately,a maximum zT of 0.86 at 873 K is achieved for BiCuSe_(0.8)Te_(0.2O),~21%improvement in comparison with the previous reported value for state-of-the-art BiCuSe_(1-x)Te_(x)O samples.This study provides a revelation for employing high pressure to manipulate band structure,promoting the effect of heteroatoms doping on the improvement in thermoelectric performance of the BiCuSeO or other systems.展开更多
A wavelet-based boundary element method is employed to calculate the band structures of two-dimensional phononic crystals,which are composed of square or triangular lattices with scatterers of arbitrary cross sections...A wavelet-based boundary element method is employed to calculate the band structures of two-dimensional phononic crystals,which are composed of square or triangular lattices with scatterers of arbitrary cross sections.With the aid of structural periodicity,the boundary integral equations of both the scatterer and the matrix are discretized in a unit cell.To make the curve boundary compatible,the second-order scaling functions of the B-spline wavelet on the interval are used to approximate the geometric boundaries,while the boundary variables are interpolated by scaling functions of arbitrary order.For any given angular frequency,an effective technique is given to yield matrix values related to the boundary shape.Thereafter,combining the periodic boundary conditions and interface conditions,linear eigenvalue equations related to the Bloch wave vector are developed.Typical numerical examples illustrate the superior performance of the proposed method by comparing with the conventional BEM.展开更多
Mixed crystal strategy is an effective approach of improving the luminescence properties of optical materials and has been adopted widely in many systems.In this paper,the La-mixed Gd_(2)Si_(2)O_(7):Ce polycrystalline...Mixed crystal strategy is an effective approach of improving the luminescence properties of optical materials and has been adopted widely in many systems.In this paper,the La-mixed Gd_(2)Si_(2)O_(7):Ce polycrystalline samples were successfully synthesized by a sol-gel method.The crystal structure and luminescence properties were confirmed and discussed by XRD,UV-Vis luminescence spectra,and XEL,respectively.The vacuum ultraviolet excitation spectra and thermoluminescence glow curves were also systematically investigated and discussed at varied temperature.A combination of the first-principles calculations and optical characterization experiments was employed to study the electronic band structure of host material,revealing that the band gap is narrowed and the 5d_(1) level of Ce^(3+) shifts to higher energy as the La content increases.The luminescence the rmo-stability and activation energy were also measured and calculated.It indicates that thermo-stability is strongly dependent on the La concentration.An effective approach is developed to tune the electronic band structure,luminescence properties and thermostability of(Gd_(1-x)La_(x))_(2)Si_(2)O_(7):Ce scintillator by adjusting La/Gd ratio.展开更多
In this paper we present an efficient algorithm for the calculation of photonic crystal band structures and band structures of photonic crystal waveguides.Our method relies on the fact that the dispersion curves of th...In this paper we present an efficient algorithm for the calculation of photonic crystal band structures and band structures of photonic crystal waveguides.Our method relies on the fact that the dispersion curves of the band structure are smooth functions of the quasi-momentum in the one-dimensional Brillouin zone.We show the derivation and computation of the group velocity,the group velocity dispersion,and any higher derivative of the dispersion curves.These derivatives are then employed in a Taylor expansion of the dispersion curves.We control the error of the Taylor expansion with the help of a residual estimate and introduce an adaptive scheme for the selection of nodes in the one-dimensional Brillouin zone at which we solve the underlying eigenvalue problem and compute the derivatives of the dispersion curves.The proposed algorithm is not only advantageous as it decreases the computational effort to compute the band structure but also because it allows for the identification of crossings and anti-crossings of dispersion curves,respectively.This identification is not possible with the standard approach of solving the underlying eigenvalue problem at a discrete set of values of the quasi-momentum without taking the mode parity into account.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11904261 and 11904259).
文摘Materials with kagome lattices have attracted significant research attention due to their nontrivial features in energy bands.We theoretically investigate the evolution of electronic band structures of kagome lattices in response to uniaxial strain using both a tight-binding model and an antidot model based on a periodic muffin-tin potential.It is found that the Dirac points move with applied strain.Furthermore,the flat band of unstrained kagome lattices is found to develop into a highly anisotropic shape under a stretching strain along y direction,forming a partially flat band with a region dispersionless along ky direction while dispersive along kx direction.Our results shed light on the possibility of engineering the electronic band structures of kagome materials by mechanical strain.
基金Youth Innovation Promotion Association of the Chinese Academy of Sciences,Grant/Award Number:2021174National Natural Science Foundation of China,Grant/Award Number:51902326Natural Science Foundation of Shanxi Province,Grant/Award Numbers:201901D211588,20210302124421。
文摘Transition-metal phosphides(TMPs)with high catalytic activity are widely used in the design of electrodes for water splitting.However,a major challenge is how to achieve the trade-off between activity and stability of TMPs.Herein,a novel method for synthesizing CoP nanoparticles encapsu-lated in a rich-defect carbon shell(CoP/DCS)is developed through the self-assembly of modified polycyclic aromatic molecules.The graft and removal of high-activity C-N bonds of aromatic molecules render the controllable design of crystallite defects of carbon shell.The density functional theory calculation indicates that the carbon defects with unpaired electrons could effectively tailor the band structure of CoP.Benefiting from the improved activity and corrosion resistance,the CoP/DCS delivers outstanding difunctional hydrogen evolution reaction(88 mV)and oxygen evolution reaction(251 mV)performances at 10 mA cm^(−2)current density.Furthermore,the coupled water electrolyzer with CoP/DCS as both the cathode and anode presents ultralow cell voltages of 1.49 V to achieve 10 mA cm^(−2)with long-time stability.This strategy to improve TMPs electrocatalyst with rich-DCS and heterogeneous structure will inspire the design of other transition metal compound electrocatalysts for water splitting.
基金support from Australian Research Council (ARC, FT150100450, IH150100006 and CE170100039)support from the MCATM and the FLEET+1 种基金the support from Shenzhen Nanshan District Pilotage Team Program (LHTD20170006)support from Guangzhou Science and Technology Program (Grant No. 201804010322)
文摘Metal halide perovskite nanostructures have emerged as low-dimensional semiconductors of great significance in many fields such as photovoltaics,photonics,and optoelectronics.Extensive efforts on the controlled synthesis of perovskite nanostructures have been made towards potential device applications.The engineering of their band structures holds great promise in the rational tuning of the electronic and optical properties of perovskite nanostructures,which is one of the keys to achieving efficient and multifunctional optoelectronic devices.In this article,we summarize recent advances in band structure engineering of perovskite nanostructures.A survey of bandgap engineering of nanostructured perovskites is firstly presented from the aspects of dimensionality tailoring,compositional substitution,phase segregation and transition,as well as strain and pressure stimuli.The strategies of electronic doping are then reviewed,including defect-induced self-doping,inorganic or organic molecules-based chemical doping,and modification by metal ions or nanostructures.Based on the bandgap engineering and electronic doping,discussions on engineering energy band alignments in perovskite nanostructures are provided for building high-performance perovskite p-n junctions and heterostructures.At last,we provide our perspectives in engineering band structures of perovskite nanostructures towards future low-energy optoelectronics technologies.
基金Project supported by the National Natural Science Foundation of China(No.10632020)the German Research Foundation(Nos.ZH 15/11-1 and ZH 15/16-1)+1 种基金the International Bureau of the German Federal Ministry of Education and Research(No.CHN 11/045)the National Basic Research Program of China(No.2010CB732104)
文摘A numerical method, the so-called multiple monopole(MMoP) method,based on the generalized multipole technique(GMT) is proposed to calculate the band structures of in-plane waves in two-dimensional phononic crystals, which are composed of arbitrarily shaped cylinders embedded in a solid host medium. To find the eigenvalues(eigenfrequencies) of the problem, besides the sources used to expand the wave fields, an extra monopole source is introduced which acts as the external excitation. By varying the excitation frequency, the eigenvalues can be localized as the extreme points of an appropriately chosen function. By sweeping the frequency range of interest and the boundary of the irreducible first Brillouin zone(FBZ), the band structures can be obtained. Some typical numerical examples with different acoustic impedance ratios and with inclusions of various shapes are presented to validate the proposed method.
基金support from the National Natural Science Foundation of China(Grant No.11725418)the National Key Research and Development Program of China(Grant No.2016YFA0301004)+3 种基金Science Challenge Project,China(Grant No.TZ2016004)Beijing Advanced Innovation Center for Future Chip(ICFC)Tsinghua University Initiative Scientific Research Programfunded by the Deutsche Forschungsgemeinschaft(DFG,German Research Foundation)–TRR 173–268565370(projects A02)。
文摘Artificially constructed van der Waals heterostructures(vdWHs)provide an ideal platform for realizing emerging quantum phenomena in condensed matter physics.Two methods for building vdWHs have been developed:stacking two-dimensional(2D)materials into a bilayer structure with different lattice constants,or with different orientations.The interlayer coupling stemming from commensurate or incommensurate superlattice pattern plays an important role in vdWHs for modulating the band structures and generating new electronic states.In this article,we review a series of novel quantum states discovered in two model vdWH systems—graphene/hexagonal boron nitride(hBN)hetero-bilayer and twisted bilayer graphene(tBLG),and discuss how the electronic structures are modified by such stacking and twisting.We also provide perspectives for future studies on hetero-bilayer materials,from which an expansion of 2D material phase library is expected.
文摘This research paper is on Density Functional Theory (DFT) within Local Density Approximation. The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHIAIMS) code based on numerical atomic-centered orbital basis sets. The electronic band structure, total density of state (DOS) and band gap energy were calculated for Gallium-Arsenide and Aluminium-Arsenide in diamond structures. The result of minimum total energy and computational time obtained from the experimental lattice constant 5.63 A for both Gallium Arsenide and Aluminium Arsenide is -114,915.7903 eV and 64.989 s, respectively. The electronic band structure analysis shows that Aluminium-Arsenide is an indirect band gap semiconductor while Gallium-Arsenide is a direct band gap semiconductor. The energy gap results obtained for GaAs is 0.37 eV and AlAs is 1.42 eV. The band gap in GaAs observed is very small when compared to AlAs. This indicates that GaAs can exhibit high transport property of the electron in the semiconductor which makes it suitable for optoelectronics devices while the wider band gap of AlAs indicates their potentials can be used in high temperature and strong electric fields device applications. The results reveal a good agreement within reasonable acceptable errors when compared with the theoretical and experimental values obtained in the work of Federico and Yin wang [1] [2].
文摘The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA) has been used to calculate structural and electronic properties of thallium pnictides TlX (X = Sb, Bi). As a function of volume, the total energy is evaluated. Apart from this, equilibrium lattice parameter, bulk modulus, first order derivative, electronic and lattice heat co-efficient, Debye temperature and Grüneisen constants, band structure and density of states are calculated. From energy band diagram, we observed metallic behaviour in TlSb and TlBi compounds. The equilibrium lattice constants agreed well with the available data.
基金support from the European Science Foundation,within the EuroGRA-PHENE(EPIGRAT)programthe Swedish Research Council(#621-2011-4252 and Linnaeus Grant).
文摘Studies of the effects induced on the electron band structure after Na deposition, and subsequent heating, on a C-face 2 MLs graphene sample are reported. Na deposition shifts the Dirac point downwards from the Fermi level by about 0.5 eV due to electron doping. After heating at temperatures from around 120℃ to 300℃,thep-band appears considerably broadened. Collected Si 2p and Na 2p spectra then indicate Na intercalation in between the graphene layers and at the graphene SiC interface. The broadening is therefore interpreted to arise from the presence of two slightly shifted, but not clearly resolved,p-bands. Constant energy photoelectron distribution patterns, E(kx,ky);s, extracted from the clean 2MLs graphene C-face sample look very similar to earlier calculated distribution patterns for monolayer, but not Bernal stacked bilayer, graphene. After Na deposition the patterns extracted at energies below the Dirac point appear very similar so the doping had no pronounced effect on the shape or intensity distribution. At energies above the Dirac point the extracted angular distribution patterns show the flipped, “mirrored”, intensity distribution predicted for monolayer graphene at these energies. An additional weaker outer band is also discernable at energies above the Dirac point, which presumably is induced by the deposited Na.
基金supported by the National Natural Science Foundation of China(Nos.51972146,52072150).
文摘So far,a clear understanding about the relationship of variable energy band structure with the corresponding charge-discharge process of energy storage materials is still lacking.Here,using optical spectroscopy(red-green-blue(RGB)value,reflectivity,transmittance,UV-vis,XPS,UPS)to studyα-Co(OH)_(2) electrode working in KOH electrolyte as the research object,we provide direct experimental evidence that:(1)The intercalation of OH-ions will reduce the valence/conduction band(VB and CB)and band gap energy(Eg)values;(2)The deintercalation of OH-ions corresponds with the reversion of VB,CB and E_(g) to the initial values;(3)The color of Co(OH)_(2) electrode also exhibit regular variations in RGB value during the charge-discharge process.
基金support from the National Key R&D Program of China(No.2017YFA0402901)the National Natural Science Foundation of China(Nos.U2032153,21727801,and 11621063)+2 种基金the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDB25000000)the International Partnership Program of Chinese Academy of Sciences(CAS)(No.211134KYSB20190063)the Collaborative Innovation Program of Hefei Science Center of CAS(No.2019HSC-CIP007).
文摘Charge density wave(CDW)is a phenomenon that occurs in materials,accompanied by changes in their intrinsic electronic properties.The study of CDW and its modulation in materials holds tremendous significance in materials research,as it provides a unique approach to controlling the electronic properties of materials.TiSe_(2) is a typical layered material with a CDW phase at low temperatures.Through V substitution for Ti in TiSe_(2),we tuned the carrier concentration in V_(x)Ti_(1-x)Se_(2) to study how its electronic structures evolve.Angle-resolved photoemission spectroscopy(ARPES)shows that the band-folding effect is sustained with the doping level up to 10%,indicating the persistence of the CDW phase,even though the band structure is strikingly different from that of the parent compound TiSe_(2).Though CDW can induce the band fold effect with a driving force from the perspective of electronic systems,our studies suggest that this behavior could be maintained by lattice distortion of the CDW phase,even if band structures deviate from the electron-driven CDW scenario.Our work provides a constraint for understanding the CDW mechanism in TiSe_(2),and highlights the role of lattice distortion in the band-folding effect.
基金National Natural Science Foundation of China(No.61975119)。
文摘This paper designs the thermal crystals composed of alloy materials with air holes and analyzes their properties of band structures,heat transmission,and flux spectra.Thermal crystals composed of Si-A(A=Ge,Sn,Pb)alloys as background materials and air holes with square array are used to construct an elastic-constant periodic structure and their high-frequency phononic band is calculated by deploying finite element methods.Moreover,this paper investigates heat transmission through a finite array of thermally excited phonons and presents the thermal crystal with maximum heat transport.The results show that a wider bandgap could be achieved by increasing the air hole radius and decreasing the lattice constant.In the alloy materials,with increasing atomic radius and thus atomic mass(Ge,Sn,Pb),the frequency range(contributed to thermal conductivity)shifts towards lower frequency.Hence,the bandgap frequencies also shift toward low frequency,but this decreasing rate is not constant or in order,so former may have a faster or slower decreasing rate than the later.Thus,the frequency range for the contribution of heat transportation overlaps with the bandgap frequency range.The development of thermal crystals is promising for managing heat and controlling the propagation of the thermal wave.
基金China Postdoctoral Science Foundation Grant 2019M650460the NSF grant DMS-2011148.The research of J.Sun is supported partially by the Simons Foundation Grant 711922.
文摘We propose a finite element method to compute the band structures of dispersive photonic crystals in 3D.The nonlinear Maxwell’s eigenvalue problem is formulated as the eigenvalue problem of a holomorphic operator function.The N´ed´elec edge elements are employed to discretize the operators,where the divergence free condition for the electric field is realized by a mixed form using a Lagrange multiplier.The convergence of the eigenvalues is proved using the abstract approximation theory for holomorphic operator functions with the regular approximation of the edge elements.The spectral indicator method is then applied to compute the discrete eigenvalues.Numerical examples are presented demonstrating the effectiveness of the proposed method.
基金supported by the National Basic Research Program of China (GrantNos.2013CB632904,and 2013CB63 2702)the National Nature Science Foundation of China(Grant Nos.11134006,11625418,11474158,and 51472114)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20140019)the project funded by the Priority Academic Program Development of Jiangsu Higher Education
文摘The propagation of surface acoustic waves(SAWs) in two-dimensional phononic crystals(PnCs) with and without coupling-enhancement slabs was theoretically investigated using a three-dimensional finite element method.Different piezoelectric substrates,for example,lithium niobate(LiNbO_3),gallium nitride(GaN),and aluminium nitride(A1N),were taken into account.Compared to the PnCs without coupling-enhancement slabs,the coupling between each pillar and its nearest neighbor was largely enhanced in the presence of slabs.The bandwidth of the first directional band gap increased markedly compared with its initial value for the PnCs without a slab(within square symmetry).In addition,with increasing thicknesses of the slabs bonded between neighboring pillars,the first directional band-gap and second directional band gap of the PnCs tend to merge.Therefore,the structure with coupling-enhancement slabs can be used as an excellent electrical band elimination filter for most electro-SAW devices,offering a new strategy to realize chip-scale applications in electroacoustic signal processing,optoacoustic modulation,and even SAW microfluidic devices.
基金National Natural Science Foundation of China(NSFC)(61107030)Fundamental Research Funds for the Central Universities of ChinaOpening Foundation of the State Key Laboratory of Millimeter Waves(K201703)
文摘The complex band structures of a 1D anisotropic graphene photonic crystal are investigated, and the dispersion relations are confirmed using the transfer matrix method and simulation of commercial software. It is found that the result of using effective medium theory can fit the derived dispersion curves in the low wave vector.Transmission, absorption, and reflection at oblique incident angles are studied for the structure, respectively.Omni-gaps exist for angles as high as 80° for two polarizations. Physical mechanisms of the tunable dispersion and transmission are explained by the permittivity of graphene and the effective permittivity of the multilayerstructure.
基金We acknowledge the financial support of the NSF through Grants DMR 1507844,DMR 1531373,and ECCS 1509706 and also the financial support of the Australian Research Council and the European Research Council(Grant No.716471,ACrossWire)The Australian National Fabrication Facility(ACT Node)is acknowledged for access to the growth facility used in this workThe Australian Microscopy and Microanalysis Research Facility is acknowledged for access to the electron microscopes used in this work.
文摘Nano Research volume We use polarized photocurrent spectroscopy in a nanowire device to investigate the band structure of hexagonal Wurtzite InAs.Signatures of optical transitions between four valence bands and two conduction bands are observed which are consistent with the symmetries expected from group theory.The ground state transition energy identified from photocurrent spectra is seen to be consistent with photoluminescence emitted from a cluster of nanowires from the same growth substrate.From the energies of the observed bands we determine the spin orbit and crystal field energies in Wurtzite InAs.This information is vital to the development of crystal phase engineering of this important III-V semiconductor.
基金financially supported by National Natural Science Foundation of China(Nos.22002060 and 51872138)Natural Science Foundation of Jiangsu Province(No.BK20181380)+3 种基金Qing Lan Project,Six Talent Peaks Project in Jiangsu Province(No.XCL029)Priority Academic Program Development of the Jiangsu Higher Education Institutions(PAPD)support provided by China Scholarships Council(CSC No.202008320109)China Postdoctoral Science Foundation(No.2020M681564)。
文摘Development of low-cost and efficient photocatalytic materials with visible-light response is of urgent need for solving energy and environmental problems.Here,a metal-free two-dimensional(2D)π-conjugated hybrid g-C_(3)N_(4)photocatalyst with tunable band structure was prepared by a novel one-pot bottom-up method based on a supersaturated precipitation process of urea and triethanolamine(TEOA)solution.The microstructure of the hybrid g-C_(3)N_(4)is revealed to be a compound of periodic tri-s-triazine units grafted with N-doped graphene(GR)fragments.From experimental evidence and theoretical calculations,the two differentπ-conjugated fragments in the hybrid g-C_(3)N_(4)material are proved to construct a 2D in-plane junction structure,thereby expanding the light absorption range and accelerating the interface charge transfer.Theπ-conjugated electron coupling in the 2D photocatalyst eliminates the grain boundary effect,and the coupled highest occupied molecular orbital(HOMO)effectively promotes the separation of photo-induced charge carriers.Compared with the g-C_(3)N_(4)prepared by the conventional method,the visible-light H2 production activity of the optimized sample is enhanced by 253%.This work provides a new strategy of constructing metal-free g-C_(3)N_(4)hybrids for efficient photocatalytic water splitting.
基金supported by the National Natural Science Foundation of China(11464035 and 11804184)the Jilin Science and Technology Development Plan(20180520012JH)+2 种基金the“Program of Youth Talents”of Jilin Association of Science and Technology(181906)the“13th Five-Year Plan”Science and Technology Research of Jilin Provincial Department of Education(JJKH20181120KJ)the“Youth Science Fund”of Changchun University of Science and Technology(XQNJJ-2016-06).
文摘Band structure engineering is an effective strategy for the improvement in thermoelectric performance,especially in electrical transport properties.In this work,high pressure is employed to assist Te doping to rapidly realize modulation of band structure in BiCuSe_(1-x)Te_(x)O,and then achieving a superhigh carrier mobility of 129.6 cm^(2)V^(-1)s^(-1) due to significant reduction in the effective mass.The experimental observations have been verified by density functional theory(DFT)simulation.Meanwhile,the implementing of high pressure during synthesis process extends the optimization effect of Te doping on carrier-phonon transport of BiCuSeO system.The multiscale microstructures induced by synergistic effect of high pressure and Te content markedly modulate the scattering mechanisms of carriers and phonons,yielding an ultralow thermal conductivity of 0.3Wm^(-1)K^(-1) at 873 K and a moderate effect on low-energy carriers.Ultimately,a maximum zT of 0.86 at 873 K is achieved for BiCuSe_(0.8)Te_(0.2O),~21%improvement in comparison with the previous reported value for state-of-the-art BiCuSe_(1-x)Te_(x)O samples.This study provides a revelation for employing high pressure to manipulate band structure,promoting the effect of heteroatoms doping on the improvement in thermoelectric performance of the BiCuSeO or other systems.
基金This work is supported by the National Natural Science Foundation of China(Nos.U1909217,U1709208)Zhejiang Special Support Program for High-level Personnel Recruitment of China(No.2018R52034).
文摘A wavelet-based boundary element method is employed to calculate the band structures of two-dimensional phononic crystals,which are composed of square or triangular lattices with scatterers of arbitrary cross sections.With the aid of structural periodicity,the boundary integral equations of both the scatterer and the matrix are discretized in a unit cell.To make the curve boundary compatible,the second-order scaling functions of the B-spline wavelet on the interval are used to approximate the geometric boundaries,while the boundary variables are interpolated by scaling functions of arbitrary order.For any given angular frequency,an effective technique is given to yield matrix values related to the boundary shape.Thereafter,combining the periodic boundary conditions and interface conditions,linear eigenvalue equations related to the Bloch wave vector are developed.Typical numerical examples illustrate the superior performance of the proposed method by comparing with the conventional BEM.
基金Project supported by the National Natural Science Foundation of China(11975220,51972291)the National Key Research and Development Program of China(2016YFB0700204)Natural Science Foundation of Shanghai(16ZR1441100)。
文摘Mixed crystal strategy is an effective approach of improving the luminescence properties of optical materials and has been adopted widely in many systems.In this paper,the La-mixed Gd_(2)Si_(2)O_(7):Ce polycrystalline samples were successfully synthesized by a sol-gel method.The crystal structure and luminescence properties were confirmed and discussed by XRD,UV-Vis luminescence spectra,and XEL,respectively.The vacuum ultraviolet excitation spectra and thermoluminescence glow curves were also systematically investigated and discussed at varied temperature.A combination of the first-principles calculations and optical characterization experiments was employed to study the electronic band structure of host material,revealing that the band gap is narrowed and the 5d_(1) level of Ce^(3+) shifts to higher energy as the La content increases.The luminescence the rmo-stability and activation energy were also measured and calculated.It indicates that thermo-stability is strongly dependent on the La concentration.An effective approach is developed to tune the electronic band structure,luminescence properties and thermostability of(Gd_(1-x)La_(x))_(2)Si_(2)O_(7):Ce scintillator by adjusting La/Gd ratio.
文摘In this paper we present an efficient algorithm for the calculation of photonic crystal band structures and band structures of photonic crystal waveguides.Our method relies on the fact that the dispersion curves of the band structure are smooth functions of the quasi-momentum in the one-dimensional Brillouin zone.We show the derivation and computation of the group velocity,the group velocity dispersion,and any higher derivative of the dispersion curves.These derivatives are then employed in a Taylor expansion of the dispersion curves.We control the error of the Taylor expansion with the help of a residual estimate and introduce an adaptive scheme for the selection of nodes in the one-dimensional Brillouin zone at which we solve the underlying eigenvalue problem and compute the derivatives of the dispersion curves.The proposed algorithm is not only advantageous as it decreases the computational effort to compute the band structure but also because it allows for the identification of crossings and anti-crossings of dispersion curves,respectively.This identification is not possible with the standard approach of solving the underlying eigenvalue problem at a discrete set of values of the quasi-momentum without taking the mode parity into account.
