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
Over the past decade, graphitic carbon nitride(g-C_(3)N_(4)) has emerged as a universal photocatalyst toward various sustainable carbo-neutral technologies. Despite solar applications discrepancy, g-C_(3)N_(4) is stil...Over the past decade, graphitic carbon nitride(g-C_(3)N_(4)) has emerged as a universal photocatalyst toward various sustainable carbo-neutral technologies. Despite solar applications discrepancy, g-C_(3)N_(4) is still confronted with a general fatal issue of insufficient supply of thermodynamically active photocarriers due to its inferior solar harvesting ability and sluggish charge transfer dynamics. Fortunately, this could be significantly alleviated by the “all-in-one” defect engineering strategy, which enables a simultaneous amelioration of both textural uniqueness and intrinsic electronic band structures. To this end, we have summarized an unprecedently comprehensive discussion on defect controls including the vacancy/non-metallic dopant creation with optimized electronic band structure and electronic density, metallic doping with ultraactive coordinated environment(M–N_(x), M–C_(2)N_(2), M–O bonding), functional group grafting with optimized band structure, and promoted crystallinity with extended conjugation π system with weakened interlayered van der Waals interaction. Among them, the defect states induced by various defect types such as N vacancy, P/S/halogen dopants, and cyano group in boosting solar harvesting and accelerating photocarrier transfer have also been emphasized. More importantly, the shallow defect traps identified by femtosecond transient absorption spectra(fs-TAS) have also been highlighted. It is believed that this review would pave the way for future readers with a unique insight into a more precise defective g-C_(3)N_(4) “customization”, motivating more profound thinking and flourishing research outputs on g-C_(3)N_(4)-based photocatalysis.展开更多
Valleytronics materials are a kind of special semiconductors which can host multiple symmetry-connected and wellseparated electron or hole pockets in the Brillouin zone when the system is slightly n or p doped. Since ...Valleytronics materials are a kind of special semiconductors which can host multiple symmetry-connected and wellseparated electron or hole pockets in the Brillouin zone when the system is slightly n or p doped. Since the low-energy particles residing in these pockets generally are not easily scattered to each other by small perturbations, they are endowed with an additional valley degree of freedom. Analogous to spin, the valley freedom can be used to process information,leading to the concept of valleytronics. The prerequisite for valleytronics is the generation of valley polarization. Thus,a focus in this field is achieving the electric generation of valley polarization, especially the static generation by the gate electric field alone. In this work, we briefly review the latest progress in this research direction, focusing on the concepts of the couplings between valley and layer, i.e., the valley–layer coupling which permits the gate-field control of the valley polarization, the couplings between valley, layer, and spin in magnetic systems, the physical properties, the novel designing schemes for electronic devices, and the material realizations of the gate-controlled valleytronics materials.展开更多
Band structure analysis holds significant importance for understanding the optoelectronic characteristics of semiconductor structures and exploring their potential applications in practice. For quantum well structures...Band structure analysis holds significant importance for understanding the optoelectronic characteristics of semiconductor structures and exploring their potential applications in practice. For quantum well structures, the energy of carriers in the well splits into discrete energy levels due to the confinement of barriers in the growth direction. However, the discrete energy levels obtained at a fixed wave vector cannot accurately reflect the actual energy band structure. In this work, the band structure of the type-II quantum wells is reanalyzed. When the wave vectors of the entire Brillouin region(corresponding to the growth direction) are taken into account, the quantized energy levels of the carriers in the well are replaced by subbands with certain energy distributions. This new understanding of the energy bands of low-dimensional structures not only helps us to have a deeper cognition of the structure, but also may overturn many viewpoints in traditional band theories and serve as supplementary to the band theory of low-dimensional systems.展开更多
Intercalated transition metal dichalcogenides(TMDCs)attract much attention due to their rich properties and potential applications.In this article,we grew successfully high-quality V_(1/3)TaS_(2) crystals by a vapor t...Intercalated transition metal dichalcogenides(TMDCs)attract much attention due to their rich properties and potential applications.In this article,we grew successfully high-quality V_(1/3)TaS_(2) crystals by a vapor transport method.We measured the magnetization,longitudinal resistivityρxx(T,H),Hall resistivityρxy(T,H),as well as performed calculations of the electronic band structure.It was found that V_(1/3)TaS_(2) is an A-type antiferromagnet with the Neel temperature T_(N)=6.20 K,and exhibits a negative magnetoresistance(MR)near T_(N).Both band structure calculations and Hall resistivity measurements demonstrated it is a magnetic semimetal.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
The effect of Cr/Mn segregation on the abnormal banded structure of high carbon bearing steel was studied by reheating and hot rolling.With the use of an optical microscope, scanning electron microscope, transmission ...The effect of Cr/Mn segregation on the abnormal banded structure of high carbon bearing steel was studied by reheating and hot rolling.With the use of an optical microscope, scanning electron microscope, transmission electron microscope, and electron probe microanalyzer, the segregation characteristics of alloying elements in cast billet and their relationship with hot-rolled plate banded structure were revealed.The formation causes of an abnormal banded structure and the elimination methods were analyzed.Results indicate the serious positive segregation of C, Cr, and Mn alloy elements in the billet.Even distribution of Cr/Mn elements could not be achieved after 10 h of heat preservation at 1200℃, and the spacing of the element aggregation area increased, but the segregation index of alloy elements decreased.Obvious alloying element segregation characteristics are present in the banded structure of the hot-rolled plate.This distinct white band is composed of martensitic phases.The formation of this abnormal pearlite–martensite banded structure is due to the interaction between the undercooled austenite transformation behavior of hot-rolled metal and the segregation of its alloying elements.Under the air cooling after rolling, controlling the segregation index of alloy elements can reduce or eliminate the abnormal banded structure.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 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
Six circularly polarized patch antennas with electromagnetic band gap(EBG)arranged at different locations were studied.These EBG antennas were compared in terms of impedance bandwidth,axial ratio(AR)bandwidth and ...Six circularly polarized patch antennas with electromagnetic band gap(EBG)arranged at different locations were studied.These EBG antennas were compared in terms of impedance bandwidth,axial ratio(AR)bandwidth and radiation patterns.When the EBG cells were placed closer to the edge of the substrate,the EBG antenna had a larger front radiation and a narrower bandwidth.Integrating the EBG cells closer to the center of the patch resulted in a wider impedance bandwidth,a wider axial ratio bandwidth and a decreased front gain.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
First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 (BFO). Local spin density approximation (LSDA) plus U (LSDA+U) treatment modified the metallic b...First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 (BFO). Local spin density approximation (LSDA) plus U (LSDA+U) treatment modified the metallic behaviour to insulated one with a band gap of 4.12eV. The spontaneous polarization was found to be 89.3μC/cm^2 with Berry phase scheme in terms of the modern theory of polarization. Fe-3d eg were split into two singlet states (dz2 and dx2-v2), and Fe-3d t2g were split into one doublet states(dze and dyz) and one singlet states(dzy) after Fe and O displaced along the c axis. Meanwhile the occupation numbers of dx2, dxz, dyz and OT pz (on the top of Fe) were increased at the expense of those in xy plane. Our results showed that it was the sensitivity of hybridization to ferroelectric distortions, not just the total change of hybridization, that produced the possibility of ferroelectricity. Moreover, the increasing occupation numbers of OT pz and Fe dz2 favoured the 180° coupling between Fe-3d eg and Fe-3d t2g, leading to ferromagnetic ordering, which has been confirmed by the increase of magnetic moment by 0.13μB per formula unit in the polarized direction. Hence, the magnetization can be altered by the reversal of external electric field.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 first-principles density functional calculations are performed to study the geometries and electronic structures of HgGa2X4(X = S,Se,Te) semiconductors with defect chalcopyrite structures,and the optical propert...The first-principles density functional calculations are performed to study the geometries and electronic structures of HgGa2X4(X = S,Se,Te) semiconductors with defect chalcopyrite structures,and the optical properties of all crystals are investigated systematically.The results indicate that these compounds have similar band structures and the band gap decreases from S to Se to Te.For the linear optical properties,three crystals show good light transmission in the IR and part visible regions,and in particular,HgGa2S4 and HgGa2Se4 crystals possess moderate birefringence.For the nonlinear optical properties,these crystals have stronger second harmonic generation(SHG),and are theoretically predicted to have larger second-order static SHG coefficients( 30 pm/V).The SHG of HgGa2X4(X = S,Se,Te) semiconductors can be attributed to the transitions from the bands near the top of valence band derived from X(X = S,Se,Te) p states to the unoccupied bands contributed by the p states of Ga atoms.Our results indicate that the HgGa2S4 and HgGa2Se4 compounds are good candidates for nonlinear optical crystals in the IR region.展开更多
We have made a first principles study to investigate density of states, band structure, the dielectric function and absorption spectra of wurtzite Mg0.25Zn0.75O. The calculation is carried out in a-axis and c-axis str...We have made a first principles study to investigate density of states, band structure, the dielectric function and absorption spectra of wurtzite Mg0.25Zn0.75O. The calculation is carried out in a-axis and c-axis strain changing in the range from 0.3 to -0.2 in intervals of 0.1. The results calculated from density of states show that the bottom of conduction band is always dominated by Zn 4s and the top of valence band is always dominated by O 2p in a-axis and c-axis strain. Zn 4s will shift to higher energy range when a-axis strain changes in the range from 0.3 to 0, and then shift to lower energy range when a-axis strain changes in the range from 0 to -0.2. But Zn 4s will always shift to higher energy range when c-axis strain changes in the range from 0.3 to -0.2. The variations of band gap calculated from band structure and absorption spectra are also investigated, which are consistent with the results obtained from density of states. In addition, we analyse and discuss the imaginary part of the dielectric function ε2.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
At the end of May 2008,a massive bloom of macroalgae occurred in the western Yellow Sea off China and lasted for nearly two months,and annual blooms have occurred since then on. During bloom period,the surface-driftin...At the end of May 2008,a massive bloom of macroalgae occurred in the western Yellow Sea off China and lasted for nearly two months,and annual blooms have occurred since then on. During bloom period,the surface-drifting macroalgae have showed an interesting pattern dominated by a banded structure,and the distance between neighboring bands ranged from hundreds of meters to about 6 km with a peak at 1–1.5 km,which is an order of higher than the scale of Langmuir circulation of 50–100 m. In order to explain this new phenomenon,ocean current data obtained from a Doppler current profiler off Qingdao was used to implement stability analysis. By numerically solving the resulting differential Orr-Sommerfeld equation,the secondary circulation induced from the instability of the Emkan current was found to fit well with the observed spatial scale of the surface-drifting macroalgae’s banded structure. As the wind driven Emkan current exist universally in the global ocean,it is reasonable to conclude that the banded structure with kilometers distance between adjoining bands is ubiquitous. We found a new circulation in the upper ocean which is important for exchange of energy,materials and gas between the upper ocean and subsurface layer.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
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the support of the Australia Research Council (ARC) through the Discovery Project (DP230101040)the Natural Science Foundation of Shandong Province (ZR2022QB139, No. ZR2020KF025)+3 种基金the Starting Research Fund (Grant No. 20210122) from the Ludong Universitythe Natural Science Foundation of China (12274190) from the Ludong Universitythe support of the Shandong Youth Innovation Team Introduction and Education Programthe Special Fund for Taishan Scholars Project (No. tsqn202211186) in Shandong Province。
文摘Over the past decade, graphitic carbon nitride(g-C_(3)N_(4)) has emerged as a universal photocatalyst toward various sustainable carbo-neutral technologies. Despite solar applications discrepancy, g-C_(3)N_(4) is still confronted with a general fatal issue of insufficient supply of thermodynamically active photocarriers due to its inferior solar harvesting ability and sluggish charge transfer dynamics. Fortunately, this could be significantly alleviated by the “all-in-one” defect engineering strategy, which enables a simultaneous amelioration of both textural uniqueness and intrinsic electronic band structures. To this end, we have summarized an unprecedently comprehensive discussion on defect controls including the vacancy/non-metallic dopant creation with optimized electronic band structure and electronic density, metallic doping with ultraactive coordinated environment(M–N_(x), M–C_(2)N_(2), M–O bonding), functional group grafting with optimized band structure, and promoted crystallinity with extended conjugation π system with weakened interlayered van der Waals interaction. Among them, the defect states induced by various defect types such as N vacancy, P/S/halogen dopants, and cyano group in boosting solar harvesting and accelerating photocarrier transfer have also been emphasized. More importantly, the shallow defect traps identified by femtosecond transient absorption spectra(fs-TAS) have also been highlighted. It is believed that this review would pave the way for future readers with a unique insight into a more precise defective g-C_(3)N_(4) “customization”, motivating more profound thinking and flourishing research outputs on g-C_(3)N_(4)-based photocatalysis.
基金Project supported by the National Natural Science Foundation of China (Grant No. 12004035)the National Natural Science Fund for Excellent Young Scientists Fund Program(Overseas)。
文摘Valleytronics materials are a kind of special semiconductors which can host multiple symmetry-connected and wellseparated electron or hole pockets in the Brillouin zone when the system is slightly n or p doped. Since the low-energy particles residing in these pockets generally are not easily scattered to each other by small perturbations, they are endowed with an additional valley degree of freedom. Analogous to spin, the valley freedom can be used to process information,leading to the concept of valleytronics. The prerequisite for valleytronics is the generation of valley polarization. Thus,a focus in this field is achieving the electric generation of valley polarization, especially the static generation by the gate electric field alone. In this work, we briefly review the latest progress in this research direction, focusing on the concepts of the couplings between valley and layer, i.e., the valley–layer coupling which permits the gate-field control of the valley polarization, the couplings between valley, layer, and spin in magnetic systems, the physical properties, the novel designing schemes for electronic devices, and the material realizations of the gate-controlled valleytronics materials.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 61991441 and 62004218)the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB01000000)Youth Innovation Promotion Association Chinese Academy of Sciences (Grant No. 2021005)。
文摘Band structure analysis holds significant importance for understanding the optoelectronic characteristics of semiconductor structures and exploring their potential applications in practice. For quantum well structures, the energy of carriers in the well splits into discrete energy levels due to the confinement of barriers in the growth direction. However, the discrete energy levels obtained at a fixed wave vector cannot accurately reflect the actual energy band structure. In this work, the band structure of the type-II quantum wells is reanalyzed. When the wave vectors of the entire Brillouin region(corresponding to the growth direction) are taken into account, the quantized energy levels of the carriers in the well are replaced by subbands with certain energy distributions. This new understanding of the energy bands of low-dimensional structures not only helps us to have a deeper cognition of the structure, but also may overturn many viewpoints in traditional band theories and serve as supplementary to the band theory of low-dimensional systems.
基金Project supported by the National Key Research and Development Program of China(Grant No.2022YFA1403202)the National Natural Science Foundation of China(Grant Nos.NSFC-12074335,11974095,5177115,11974095,and 12188101)the Natural Science Foundation of Shaanxi Province of China(Grant No.2022JM-028).
文摘Intercalated transition metal dichalcogenides(TMDCs)attract much attention due to their rich properties and potential applications.In this article,we grew successfully high-quality V_(1/3)TaS_(2) crystals by a vapor transport method.We measured the magnetization,longitudinal resistivityρxx(T,H),Hall resistivityρxy(T,H),as well as performed calculations of the electronic band structure.It was found that V_(1/3)TaS_(2) is an A-type antiferromagnet with the Neel temperature T_(N)=6.20 K,and exhibits a negative magnetoresistance(MR)near T_(N).Both band structure calculations and Hall resistivity measurements demonstrated it is a magnetic semimetal.
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.
文摘The effect of Cr/Mn segregation on the abnormal banded structure of high carbon bearing steel was studied by reheating and hot rolling.With the use of an optical microscope, scanning electron microscope, transmission electron microscope, and electron probe microanalyzer, the segregation characteristics of alloying elements in cast billet and their relationship with hot-rolled plate banded structure were revealed.The formation causes of an abnormal banded structure and the elimination methods were analyzed.Results indicate the serious positive segregation of C, Cr, and Mn alloy elements in the billet.Even distribution of Cr/Mn elements could not be achieved after 10 h of heat preservation at 1200℃, and the spacing of the element aggregation area increased, but the segregation index of alloy elements decreased.Obvious alloying element segregation characteristics are present in the banded structure of the hot-rolled plate.This distinct white band is composed of martensitic phases.The formation of this abnormal pearlite–martensite banded structure is due to the interaction between the undercooled austenite transformation behavior of hot-rolled metal and the segregation of its alloying elements.Under the air cooling after rolling, controlling the segregation index of alloy elements can reduce or eliminate the abnormal banded structure.
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.
基金Supported by the National Natural Science Foundation of China(61102022)the Fundamental Research Foundation of Beijing Institute of Technology of China(20120542014)
文摘Six circularly polarized patch antennas with electromagnetic band gap(EBG)arranged at different locations were studied.These EBG antennas were compared in terms of impedance bandwidth,axial ratio(AR)bandwidth and radiation patterns.When the EBG cells were placed closer to the edge of the substrate,the EBG antenna had a larger front radiation and a narrower bandwidth.Integrating the EBG cells closer to the center of the patch resulted in a wider impedance bandwidth,a wider axial ratio bandwidth and a decreased front gain.
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 Aeronautical Science Foundation of China (Grant No 2003ZG51069)
文摘First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 (BFO). Local spin density approximation (LSDA) plus U (LSDA+U) treatment modified the metallic behaviour to insulated one with a band gap of 4.12eV. The spontaneous polarization was found to be 89.3μC/cm^2 with Berry phase scheme in terms of the modern theory of polarization. Fe-3d eg were split into two singlet states (dz2 and dx2-v2), and Fe-3d t2g were split into one doublet states(dze and dyz) and one singlet states(dzy) after Fe and O displaced along the c axis. Meanwhile the occupation numbers of dx2, dxz, dyz and OT pz (on the top of Fe) were increased at the expense of those in xy plane. Our results showed that it was the sensitivity of hybridization to ferroelectric distortions, not just the total change of hybridization, that produced the possibility of ferroelectricity. Moreover, the increasing occupation numbers of OT pz and Fe dz2 favoured the 180° coupling between Fe-3d eg and Fe-3d t2g, leading to ferromagnetic ordering, which has been confirmed by the increase of magnetic moment by 0.13μB per formula unit in the polarized direction. Hence, the magnetization can be altered by the reversal of external electric field.
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.
基金Supported by the National Natural Science Foundation of China(No.21171039)
文摘The first-principles density functional calculations are performed to study the geometries and electronic structures of HgGa2X4(X = S,Se,Te) semiconductors with defect chalcopyrite structures,and the optical properties of all crystals are investigated systematically.The results indicate that these compounds have similar band structures and the band gap decreases from S to Se to Te.For the linear optical properties,three crystals show good light transmission in the IR and part visible regions,and in particular,HgGa2S4 and HgGa2Se4 crystals possess moderate birefringence.For the nonlinear optical properties,these crystals have stronger second harmonic generation(SHG),and are theoretically predicted to have larger second-order static SHG coefficients( 30 pm/V).The SHG of HgGa2X4(X = S,Se,Te) semiconductors can be attributed to the transitions from the bands near the top of valence band derived from X(X = S,Se,Te) p states to the unoccupied bands contributed by the p states of Ga atoms.Our results indicate that the HgGa2S4 and HgGa2Se4 compounds are good candidates for nonlinear optical crystals in the IR region.
基金supported by doctor start-up fund of Bohai University (Grant No KJ2007005)
文摘We have made a first principles study to investigate density of states, band structure, the dielectric function and absorption spectra of wurtzite Mg0.25Zn0.75O. The calculation is carried out in a-axis and c-axis strain changing in the range from 0.3 to -0.2 in intervals of 0.1. The results calculated from density of states show that the bottom of conduction band is always dominated by Zn 4s and the top of valence band is always dominated by O 2p in a-axis and c-axis strain. Zn 4s will shift to higher energy range when a-axis strain changes in the range from 0.3 to 0, and then shift to lower energy range when a-axis strain changes in the range from 0 to -0.2. But Zn 4s will always shift to higher energy range when c-axis strain changes in the range from 0.3 to -0.2. The variations of band gap calculated from band structure and absorption spectra are also investigated, which are consistent with the results obtained from density of states. In addition, we analyse and discuss the imaginary part of the dielectric function ε2.
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.
基金The National Natural Science Foundation of China under contract No.41821004the National Program on Global Change and Air-Sea Interaction under contract No.GASI-IPOVAI-05.
文摘At the end of May 2008,a massive bloom of macroalgae occurred in the western Yellow Sea off China and lasted for nearly two months,and annual blooms have occurred since then on. During bloom period,the surface-drifting macroalgae have showed an interesting pattern dominated by a banded structure,and the distance between neighboring bands ranged from hundreds of meters to about 6 km with a peak at 1–1.5 km,which is an order of higher than the scale of Langmuir circulation of 50–100 m. In order to explain this new phenomenon,ocean current data obtained from a Doppler current profiler off Qingdao was used to implement stability analysis. By numerically solving the resulting differential Orr-Sommerfeld equation,the secondary circulation induced from the instability of the Emkan current was found to fit well with the observed spatial scale of the surface-drifting macroalgae’s banded structure. As the wind driven Emkan current exist universally in the global ocean,it is reasonable to conclude that the banded structure with kilometers distance between adjoining bands is ubiquitous. We found a new circulation in the upper ocean which is important for exchange of energy,materials and gas between the upper ocean and subsurface layer.
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.