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
This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that th...This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of im-purity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of im-purity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result. Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing.展开更多
A radial basis function collocation method based on the nonlocal elastic continuum theory is developed to compute the band structures of nanoscale multilayered phononic crystals. The effects of nonlocal imperfect inte...A radial basis function collocation method based on the nonlocal elastic continuum theory is developed to compute the band structures of nanoscale multilayered phononic crystals. The effects of nonlocal imperfect interfaces on band structures of transverse waves propagating obliquely or vertically in the system are studied. The correctness of the present method is verified by comparing the numerical results with those obtained by applying the transfer matrix method in the case of nonlocal perfect interface. Furthermore, the influences of the nanoscale size, the impedance ratio and the incident angle on the cut-off frequency and band structures are investigated and discussed in detail. Numerical results show that the nonlocal interface imperfections have significant effects on the band structures in the macroscopic and microscopic scale.展开更多
A new intermetallic compound,YbCu6In6,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-cryst...A new intermetallic compound,YbCu6In6,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-crystal X-ray diffraction.YbCu6In6 crystallizes in tetragonal space group I4/mmm with a = 9.2283（5）,c = 5.4015（4）,V = 460.00（5） 3,Z = 2,Mr = 1243.20,Dc = 8.976 g/cm3,μ = 38.243 mm-1,F（000） = 1076,and the final R = 0.0258 and wR = 0.0602 for 173 observed reflections with I 〉 2σ（I）.The structure of YbCu6In6 belongs to the ThMn12 type.It is isostructural with RECu6In6（RE = Y,Ce,Pr,Nd,Gd,Tb,Dy）,containing one-dimensional（1D） [Cu10In6] cluster chain along the c axis,which is interconnected via sharing the Cu（1） atoms to form a three-dimensional（3D） [Cu6In6] framework with Yb atoms encapsulated in the 1D tunnels along the c axis.Band structure calculations based on Density Functional Theory（DFT） method indicate that YbCu6In6 is metallic.展开更多
Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green＇s function theory. The computed direct band...Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green＇s function theory. The computed direct band gap of the perfect anatase bulk is 4.3 eV, far larger than the experimental optical absorption edge （3.2 eV）. We found that this can be ascribed to the inherent defects in anatase which drag the conduction band （CB） edge down. The occupied band-gap states induced by these defects locate close to the CB edge, exclud- ing the possible contribution of these bulk defects to the deep band-gap state below CB as observed in experiments.展开更多
Band structure and bonding properties have been investigated in terms of periodic density functional theory（DFT） method,and two-photon absorption（TPA） spectra have been simulated by two-band model for ZnGeP2 and A...Band structure and bonding properties have been investigated in terms of periodic density functional theory（DFT） method,and two-photon absorption（TPA） spectra have been simulated by two-band model for ZnGeP2 and AgGaS2 crystals.It has been predicted that the AgGaS2 crystal has a wider window of nonlinear transmission,and the laser pumping energy larger than 1.02 and 1.35 eV will lead to deleterious TPA of higher nonlinear effect for ZnGeP2 and AgGaS2 crystals,respectively.Electron origin of TPA for them is also discussed.展开更多
By means of the network equation and generalized dimensionless Floquet-Bloch theorem, this paper investigates the properties of the band number and width for quadrangular multiconnected networks （QMNs） with a differ...By means of the network equation and generalized dimensionless Floquet-Bloch theorem, this paper investigates the properties of the band number and width for quadrangular multiconnected networks （QMNs） with a different number of connected waveguide segments （NCWSs） and various matching ratio of waveguide length （MRWL）. It is found that all photonic bands are wide bands when the MRWL is integer. If the integer attribute of MRWL is broken, narrow bands will be created from the wide band near the centre of band structure. For two-segment-connected networks and three-segment-connected networks, it obtains a series of formulae of the band number and width. On the other hand, it proposes a so-called concept of two-segment-connected quantum subsystem and uses it to discuss the complexity of the band structures of QMNs. Based on these formulae, one can dominate the number, width and position of photonic bands within designed frequencies by adjusting the NCWS and MRWL. There would be potential applications for designing optical switches, optical narrow-band filters, dense wavelength-division-multiplexing devices and other correlative waveguide network devices.展开更多
The effect of sintering dispersed and bulk,low molecular weight(M_n=50,000 Da),nano-emulsionpolytetrafluoroethylene(PTFE)particles near their melting point is described.With the nascent particles consisting of ca.75 n...The effect of sintering dispersed and bulk,low molecular weight(M_n=50,000 Da),nano-emulsionpolytetrafluoroethylene(PTFE)particles near their melting point is described.With the nascent particles consisting of ca.75 nm diameter,hexagonal,single crystals,sintering at,e.g.,350℃,results,initially,in merger of neighboring particles,followed by individual molecular motion on the substrate and the formation of folded chain,lamellar single crystals andspherulites,and on-edge ribbons.It is suggested these structures develop,with time,in the mesomorphic“melt”.Sintering ofthe bulk resin yields extended chain,band structures,as well as folded chain lamellae;end-surface to end-surface merger,possibly by end-to-end polymerization,occurs with increasing time.展开更多
A mercury pnictide halide semiconductor Hg19As10Br18（1） has been prepared by the solid-state reaction and structurally characterized by single-crystal X-ray diffraction analysis.Compound 1 crystallizes in triclinic,...A mercury pnictide halide semiconductor Hg19As10Br18（1） has been prepared by the solid-state reaction and structurally characterized by single-crystal X-ray diffraction analysis.Compound 1 crystallizes in triclinic,space group P with a = 11.262（4）,b = 11.352（4）,c = 12.309（5） ,α = 105.724（2）,β = 105.788（4）,γ = 109.0780（10）° and V = 1314.3（8） 3.The structure of 1 is composed of parallel perovskite-like layers bridged by the linearly coordinated Br atoms to form a three-dimensional framework.The optical properties were investigated in terms of the diffuse reflectance spectrum.The electronic band structure along with density of states（DOS） calculated by DFT method indicates that compound 1 is a semiconductor with an indirect band gap,and that the optical absorption is mainly originated from the charge transitions from Br-4p and As-4p to the Hg-6s states.展开更多
We adopt the density function theory with generalized approximation by the Beeke exchange plus Lee-Yang-Parr correlation functional to calculate the electronic first-principles band structure of tin-phthalocyanine （S...We adopt the density function theory with generalized approximation by the Beeke exchange plus Lee-Yang-Parr correlation functional to calculate the electronic first-principles band structure of tin-phthalocyanine （SnPc）. The intermolecular interaction related to transport behavior was analyzed from the F-point wave function as well as from the bandwidths and band gaps. From the calculated bandwidths of the frontier bands as well as the effective masses of the electron and hole, it can be concluded that the mobility of the electron is about two times larger than that of the hole. Furthermore, when several bands near the Fermi surface are taken into account, we find that the interband gaps within the unoccupied bands are generally smaller than those of the occupied bands, indicating that the electron can hop from one band to another which is much easier than the hole. This may happen through electron-phonon coupling for instance, thus effectively yielding an even larger mobility for the electron than for the hole. These facts indicate that in SnPc the electrons are the dominant carriers in transport, in contrast to most organic materials.展开更多
The first-principles density-functional calculation was conducted to investigate the electronic band structures of titanium dioxide with heavy nitrogen doping （TiO2-xNx）.The calculation results indicate that when x...The first-principles density-functional calculation was conducted to investigate the electronic band structures of titanium dioxide with heavy nitrogen doping （TiO2-xNx）.The calculation results indicate that when x≤0.25,isolated N 2p states appear above the valence-band maximum of TiO2 without a band-gap narrowing between O 2p and Ti 3d states.When x≥0.50,an obvious band gap narrowing between O 2p and Ti 3d states was observed along with the existence of isolated N 2p states above the valence-band of TiO2,indicating that the mechanism proposed by Asahi et al operates under heavy nitrogen doping condition.展开更多
Emerging two-dimensional ternary transition metal dichalcogenide alloys have attracted much attention for their unique optical and optoelectronic properties,making them ideal candidates for optoelectronic applications...Emerging two-dimensional ternary transition metal dichalcogenide alloys have attracted much attention for their unique optical and optoelectronic properties,making them ideal candidates for optoelectronic applications.However,a comprehensive understanding of their quantum confinement effects and photoelectronic response characteristics remains crucial for device optimization and performance enhancement.In this study,we employed various spectroscopic techniques to investigate the optical properties and electronic band structures of molybdenum sulfide selenide(MoSSe)films with different layer numbers(4–11 layers).Our results revealed the splitting of Raman modes and shifting of phonon vibrational frequencies with increasing thickness,suggesting that MoSSe has strong interactions within the lattice.The A1g and E2g 1 modes were mainly shifted by internal strain and dielectric screening effect versus thickness,respectively.The redshift phenomenon of A and B excitons with increasing thickness was attributed to the leading effect of quantum confinement on exciton properties and optical band gaps.We observed a strong decrease in the direct bandgap spectral weight in photoluminescence(PL)when the layer number increased from 4 to 5.In addition,we have fabricated MoSSe photodetectors that exhibit a broadband response in the visible wavelength band of 350–800 nm.Furthermore,the observed enhancement in photocurrent and responsivity with increasing film thickness underscored the potential of MoSSebased devices for practical optoelectronic applications.This research contributes to advancing our fundamental understanding of MoSSe materials and paves the way for the design and development of high-performance optoelectronic devices.展开更多
SnTe has received considerable attention as an environmentally friendly alternative to the representative thermoelectric material of PbTe.However,excessive hole carrier concentration in SnTe results in an extremely lo...SnTe has received considerable attention as an environmentally friendly alternative to the representative thermoelectric material of PbTe.However,excessive hole carrier concentration in SnTe results in an extremely low Seebeck coefficient and high thermal conductivity,which makes it exhibit relatively inferior thermoelectric properties.In this work,the thermoelectric performance of p-type SnTe is enhanced through regulating its energy band structures and reducing its electronic thermal conductivity by combining Bi doping with CdSe alloying.First,the carrier concentration of SnTe is successfully suppressed via Bi doping,which significantly decreases the electronic thermal conductivity.Then,the convergence and flattening of the valence bands by alloying CdSe effectively improves the effective mass of SnTe while restraining its carrier mobility.Finally,a maximum figure of merit(ZT) of~ 0.87 at 823 K and an average ZT of~ 0.51 at 300-823 K have been achieved in Sn_(0.96)Bi_(0.04)Te-5%CdSe.Our results indicate that decreasing the electronic thermal conductivity is an effective means of improving the performance of thermoelectric materials with a high carrier concentration.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
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
This article puts forward a new method in calculating the band structures of low-dimensional semiconductor structures. In this study, the valence band structures of InAs/GaAs quantum ring and lens-shaped quantum dot a...This article puts forward a new method in calculating the band structures of low-dimensional semiconductor structures. In this study, the valence band structures of InAs/GaAs quantum ring and lens-shaped quantum dot are calculated with four-band model, in the framework of effective-mass envelope function theory. To determine the Hamiltonian matrix elements, this article develops the numerical Fourier transform method instead of the widely used analytical integral method. The valence band mixing is considered. The hole energy levels change dramatically with the geometrical parameters of the quantum ring and quantum dot. It is demonstrated that numerical Fourier transform method can be adopted in low-dimensional structures with any shape. The results of Fourier transform method are consistent with the ones of analytical integral in literature; and they are helpful for studying and fabricating optoelectronic devices.展开更多
The band structures of several analogous superconducting A-15 type solid compounds, Nb3X (X=Si, Ge, Sn, Pb), have been calculated by use of the tight-binding method within the Extended Huckel approximation (EHT). By a...The band structures of several analogous superconducting A-15 type solid compounds, Nb3X (X=Si, Ge, Sn, Pb), have been calculated by use of the tight-binding method within the Extended Huckel approximation (EHT). By analysis of their energy bands, densities of states and crystal orbital overlap populations, the dependence of the superconducting transition temperatures (Tc) on the electronic structures and bondings is qualitatively elucidated.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
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
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
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Project (No. 2004AA32G040) supported by the Hi-Tech Researchand Development Program (863) of China
文摘This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of im-purity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of im-purity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result. Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing.
基金supports by the National Natural Science Foundation of China (Grants 11002026, 11372039)the Beijing Natural Science Foundation (Grant 3133039)the Scientific Research Foundation for the Returned (Grant 20121832001)
文摘A radial basis function collocation method based on the nonlocal elastic continuum theory is developed to compute the band structures of nanoscale multilayered phononic crystals. The effects of nonlocal imperfect interfaces on band structures of transverse waves propagating obliquely or vertically in the system are studied. The correctness of the present method is verified by comparing the numerical results with those obtained by applying the transfer matrix method in the case of nonlocal perfect interface. Furthermore, the influences of the nanoscale size, the impedance ratio and the incident angle on the cut-off frequency and band structures are investigated and discussed in detail. Numerical results show that the nonlocal interface imperfections have significant effects on the band structures in the macroscopic and microscopic scale.
基金Supported by the National Natural Science Foundation of China (No. 21101075)the research foundation for excellent young and middle-aged scientists of Shandong Province (No. BS2011CL009)+2 种基金the Science & Research Program foundation of high education of Shandong Province (No. J11LB52)the Rehearsal National Foundation of Jining University (Nos. 2011YYJJ06 and 2011YYJJ07)the Youths Science Foundation of Jining University (No. 2011QNKJ07)
文摘A new intermetallic compound,YbCu6In6,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high temperature.Its crystal structure was established by single-crystal X-ray diffraction.YbCu6In6 crystallizes in tetragonal space group I4/mmm with a = 9.2283（5）,c = 5.4015（4）,V = 460.00（5） 3,Z = 2,Mr = 1243.20,Dc = 8.976 g/cm3,μ = 38.243 mm-1,F（000） = 1076,and the final R = 0.0258 and wR = 0.0602 for 173 observed reflections with I 〉 2σ（I）.The structure of YbCu6In6 belongs to the ThMn12 type.It is isostructural with RECu6In6（RE = Y,Ce,Pr,Nd,Gd,Tb,Dy）,containing one-dimensional（1D） [Cu10In6] cluster chain along the c axis,which is interconnected via sharing the Cu（1） atoms to form a three-dimensional（3D） [Cu6In6] framework with Yb atoms encapsulated in the 1D tunnels along the c axis.Band structure calculations based on Density Functional Theory（DFT） method indicate that YbCu6In6 is metallic.
文摘Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green＇s function theory. The computed direct band gap of the perfect anatase bulk is 4.3 eV, far larger than the experimental optical absorption edge （3.2 eV）. We found that this can be ascribed to the inherent defects in anatase which drag the conduction band （CB） edge down. The occupied band-gap states induced by these defects locate close to the CB edge, exclud- ing the possible contribution of these bulk defects to the deep band-gap state below CB as observed in experiments.
基金Supported by the National Natural Science Foundation of China (No. 20373073)the National Basic Research Program of China (No. 2007CB815307)+1 种基金the Funds of Chinese Academy of Sciences (KJCX2-YW-H01)Fujian Key Laboratory of Nanomaterials (No. 2006L2005)
文摘Band structure and bonding properties have been investigated in terms of periodic density functional theory（DFT） method,and two-photon absorption（TPA） spectra have been simulated by two-band model for ZnGeP2 and AgGaS2 crystals.It has been predicted that the AgGaS2 crystal has a wider window of nonlinear transmission,and the laser pumping energy larger than 1.02 and 1.35 eV will lead to deleterious TPA of higher nonlinear effect for ZnGeP2 and AgGaS2 crystals,respectively.Electron origin of TPA for them is also discussed.
基金supported by the National Natural Science Foundation of China (Grant No. 10974061)the Program for Innovative Research Team of the Higher Education in Guangdong of China (Grant No. 06CXTD005)
文摘By means of the network equation and generalized dimensionless Floquet-Bloch theorem, this paper investigates the properties of the band number and width for quadrangular multiconnected networks （QMNs） with a different number of connected waveguide segments （NCWSs） and various matching ratio of waveguide length （MRWL）. It is found that all photonic bands are wide bands when the MRWL is integer. If the integer attribute of MRWL is broken, narrow bands will be created from the wide band near the centre of band structure. For two-segment-connected networks and three-segment-connected networks, it obtains a series of formulae of the band number and width. On the other hand, it proposes a so-called concept of two-segment-connected quantum subsystem and uses it to discuss the complexity of the band structures of QMNs. Based on these formulae, one can dominate the number, width and position of photonic bands within designed frequencies by adjusting the NCWS and MRWL. There would be potential applications for designing optical switches, optical narrow-band filters, dense wavelength-division-multiplexing devices and other correlative waveguide network devices.
文摘The effect of sintering dispersed and bulk,low molecular weight(M_n=50,000 Da),nano-emulsionpolytetrafluoroethylene(PTFE)particles near their melting point is described.With the nascent particles consisting of ca.75 nm diameter,hexagonal,single crystals,sintering at,e.g.,350℃,results,initially,in merger of neighboring particles,followed by individual molecular motion on the substrate and the formation of folded chain,lamellar single crystals andspherulites,and on-edge ribbons.It is suggested these structures develop,with time,in the mesomorphic“melt”.Sintering ofthe bulk resin yields extended chain,band structures,as well as folded chain lamellae;end-surface to end-surface merger,possibly by end-to-end polymerization,occurs with increasing time.
基金supported by the NNSFC (20801026)the NSF of Jiangxi Province (2008GQC0036)Foundation of State Key Laboratory of Structural Chemistry (20100015)
文摘A mercury pnictide halide semiconductor Hg19As10Br18（1） has been prepared by the solid-state reaction and structurally characterized by single-crystal X-ray diffraction analysis.Compound 1 crystallizes in triclinic,space group P with a = 11.262（4）,b = 11.352（4）,c = 12.309（5） ,α = 105.724（2）,β = 105.788（4）,γ = 109.0780（10）° and V = 1314.3（8） 3.The structure of 1 is composed of parallel perovskite-like layers bridged by the linearly coordinated Br atoms to form a three-dimensional framework.The optical properties were investigated in terms of the diffuse reflectance spectrum.The electronic band structure along with density of states（DOS） calculated by DFT method indicates that compound 1 is a semiconductor with an indirect band gap,and that the optical absorption is mainly originated from the charge transitions from Br-4p and As-4p to the Hg-6s states.
文摘We adopt the density function theory with generalized approximation by the Beeke exchange plus Lee-Yang-Parr correlation functional to calculate the electronic first-principles band structure of tin-phthalocyanine （SnPc）. The intermolecular interaction related to transport behavior was analyzed from the F-point wave function as well as from the bandwidths and band gaps. From the calculated bandwidths of the frontier bands as well as the effective masses of the electron and hole, it can be concluded that the mobility of the electron is about two times larger than that of the hole. Furthermore, when several bands near the Fermi surface are taken into account, we find that the interband gaps within the unoccupied bands are generally smaller than those of the occupied bands, indicating that the electron can hop from one band to another which is much easier than the hole. This may happen through electron-phonon coupling for instance, thus effectively yielding an even larger mobility for the electron than for the hole. These facts indicate that in SnPc the electrons are the dominant carriers in transport, in contrast to most organic materials.
基金Funded by the STC Program of the National Science Foundation(No.CTS-0120978)the Specialized Research Fund for the Doctoral Program of Higher Education(No.2005112001)the Natural Science Foundation of Shanxi Province(No.2006011051)
文摘The first-principles density-functional calculation was conducted to investigate the electronic band structures of titanium dioxide with heavy nitrogen doping （TiO2-xNx）.The calculation results indicate that when x≤0.25,isolated N 2p states appear above the valence-band maximum of TiO2 without a band-gap narrowing between O 2p and Ti 3d states.When x≥0.50,an obvious band gap narrowing between O 2p and Ti 3d states was observed along with the existence of isolated N 2p states above the valence-band of TiO2,indicating that the mechanism proposed by Asahi et al operates under heavy nitrogen doping condition.
基金financially supported by the National Natural Science Foundation of China(U2230108,62275053)the National Key R&D Program of China(2021YFB2012601).
文摘Emerging two-dimensional ternary transition metal dichalcogenide alloys have attracted much attention for their unique optical and optoelectronic properties,making them ideal candidates for optoelectronic applications.However,a comprehensive understanding of their quantum confinement effects and photoelectronic response characteristics remains crucial for device optimization and performance enhancement.In this study,we employed various spectroscopic techniques to investigate the optical properties and electronic band structures of molybdenum sulfide selenide(MoSSe)films with different layer numbers(4–11 layers).Our results revealed the splitting of Raman modes and shifting of phonon vibrational frequencies with increasing thickness,suggesting that MoSSe has strong interactions within the lattice.The A1g and E2g 1 modes were mainly shifted by internal strain and dielectric screening effect versus thickness,respectively.The redshift phenomenon of A and B excitons with increasing thickness was attributed to the leading effect of quantum confinement on exciton properties and optical band gaps.We observed a strong decrease in the direct bandgap spectral weight in photoluminescence(PL)when the layer number increased from 4 to 5.In addition,we have fabricated MoSSe photodetectors that exhibit a broadband response in the visible wavelength band of 350–800 nm.Furthermore,the observed enhancement in photocurrent and responsivity with increasing film thickness underscored the potential of MoSSebased devices for practical optoelectronic applications.This research contributes to advancing our fundamental understanding of MoSSe materials and paves the way for the design and development of high-performance optoelectronic devices.
基金financially supported by the National Natural Science Foundation of China (Nos.52102234 and 51972094)the High-level Talents Research Initiation Project of Hebei University (No.521000981421)Hebei Province Introduced Overseas Student Funding Project (No.C20210313)。
文摘SnTe has received considerable attention as an environmentally friendly alternative to the representative thermoelectric material of PbTe.However,excessive hole carrier concentration in SnTe results in an extremely low Seebeck coefficient and high thermal conductivity,which makes it exhibit relatively inferior thermoelectric properties.In this work,the thermoelectric performance of p-type SnTe is enhanced through regulating its energy band structures and reducing its electronic thermal conductivity by combining Bi doping with CdSe alloying.First,the carrier concentration of SnTe is successfully suppressed via Bi doping,which significantly decreases the electronic thermal conductivity.Then,the convergence and flattening of the valence bands by alloying CdSe effectively improves the effective mass of SnTe while restraining its carrier mobility.Finally,a maximum figure of merit(ZT) of~ 0.87 at 823 K and an average ZT of~ 0.51 at 300-823 K have been achieved in Sn_(0.96)Bi_(0.04)Te-5%CdSe.Our results indicate that decreasing the electronic thermal conductivity is an effective means of improving the performance of thermoelectric materials with a high carrier concentration.
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(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supported by the Hi-Tech Research and Development Program of China (2009AA03Z405)the National Natural Science Foundation of China (60908028)+1 种基金the National Natural Science Foundation of China (60971068)the High School Innovation and Introducing Talent Project of China (B07005)
文摘This article puts forward a new method in calculating the band structures of low-dimensional semiconductor structures. In this study, the valence band structures of InAs/GaAs quantum ring and lens-shaped quantum dot are calculated with four-band model, in the framework of effective-mass envelope function theory. To determine the Hamiltonian matrix elements, this article develops the numerical Fourier transform method instead of the widely used analytical integral method. The valence band mixing is considered. The hole energy levels change dramatically with the geometrical parameters of the quantum ring and quantum dot. It is demonstrated that numerical Fourier transform method can be adopted in low-dimensional structures with any shape. The results of Fourier transform method are consistent with the ones of analytical integral in literature; and they are helpful for studying and fabricating optoelectronic devices.
基金Project supported by the National Natural Science Foundation of China and the Foundation of the Key Laboratory of Structural Chemistry of China.
文摘The band structures of several analogous superconducting A-15 type solid compounds, Nb3X (X=Si, Ge, Sn, Pb), have been calculated by use of the tight-binding method within the Extended Huckel approximation (EHT). By analysis of their energy bands, densities of states and crystal orbital overlap populations, the dependence of the superconducting transition temperatures (Tc) on the electronic structures and bondings is qualitatively elucidated.
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.
