To analyze the band gap characteristics of phononic crystals,a two-dimensional phononic crystal plate model with an elastic foundation was first established.The plane wave expansion method was used to compute the disp...To analyze the band gap characteristics of phononic crystals,a two-dimensional phononic crystal plate model with an elastic foundation was first established.The plane wave expansion method was used to compute the dispersion curves of this phononic crystal model,and the results were compared with those from the finite element method to verify their accuracy.Subsequently,a parameter study explored the effects of the elastic foundation coeffi-cient and coverage ratio on the band gap.The results indicate that as the coverage ratio of the elastic foundation increases,the band gap significantly expands,reaching its maximum value at 100%coverage.Additionally,as the elastic foundation stiffness increases,the band gap gradually widens and converges toward fixed boundary conditions.The study also investigated the band gap of phononic crystal plates with defects,finding that the vibrational energy concentrates at the defect unit cell.Furthermore,the defect band frequency can be effectively modulated by adjusting the coefficient of the elastic foundation,providing a theoretical basis for achieving efficient energy conversion.展开更多
A significant challenge in developing block copolymer photonic crystals is constructing low-symmetric ordered phases,which are essential for achieving a complete photonic band gap.Here,we propose a promising strategy ...A significant challenge in developing block copolymer photonic crystals is constructing low-symmetric ordered phases,which are essential for achieving a complete photonic band gap.Here,we propose a promising strategy to create low-symmetric ordered morphologies by incorporating shape-anisotropic rod-like side chains into block copolymers.Using dissipative particle dynamics simulations,we demonstrate that block copolymers with longer rod-like side chains can self-assemble into a hexagonally packed columnar phase characterized by a low-symmetric rectangular cross-section.Photonic band structure calculations reveal that this low-symmetric columnar phase can exhibit a complete photonic band gap,with the gap size dependent on the aspect ratio of the rectangular cross-sections of the columns.Our findings suggest an effective approach to constructing low-symmetric photonic crystals through the self-assembly of block copolymers with shape-anisotropic segments.展开更多
Lead-free halide double perovskites have recently attracted significant attention due to their exceptional stability and favorable band gaps,making them promising candidates for solar cell applications.However,the rel...Lead-free halide double perovskites have recently attracted significant attention due to their exceptional stability and favorable band gaps,making them promising candidates for solar cell applications.However,the relationship between their structural characteristics and intrinsic band gap remains under-explored.This study presents a method to investigate the structure-band gap correlation in a typical halide double perovskite,MA_(2)Pt_(6)(MA^(+)=CH_(3)NH_(3)^(+)),using high pressure techniques.The band gap of MA_(2)PtI_(6)is effectively reduced at two different rates of 0.063 eV/GPa and 0.079 eV/GPa before and after 1.2 GPa,and progressively closes as pressure further increases.These optical changes are closely related to the pressure induced structural evolution of MA_(2)PtI_(6).Moreover,a phase transition from trigonal(R-3m)to monoclinic(P2/m)occurs at 1.2 GPa and completes by 2.0 GPa,driven by pressure-induced distortion of the[PtI_(6)]^(2-)octahedra,which is responsible for the variation of the band gap.These promising findings pave the way for potential applications in the structural and band gap tuning of halide double perovskites.展开更多
In recent years, transition metal phosphorus trichalcogenides MPX_(3)(M = transition metal, X = S, Se) have garnered significant attention in the field of two-dimensional van der Waals materials on account of their un...In recent years, transition metal phosphorus trichalcogenides MPX_(3)(M = transition metal, X = S, Se) have garnered significant attention in the field of two-dimensional van der Waals materials on account of their unique layered structures and diverse physical properties. In this work, we systematically investigated the vibrational modes and band gap evolution of ZnPSe_(3) under extreme conditions using Raman spectroscopy and high-pressure ultraviolet–visible(UV-vis) absorption spectroscopy. The experimental results demonstrate that the vibrational modes of ZnPSe_(3) remain stable at low temperatures(5–300 K) and high pressures(0–22.1 GPa). Notably, the band gap of ZnPSe_(3) exhibits an initial increase followed by a decrease under pressures ranging from 0 to 20.6 GPa, which is likely associated with a pressure-induced transition from an indirect to a direct band gap. This work not only enriches the understanding of van der Waals materials but also provides crucial experimental insights for their application in band gap engineering.展开更多
Electronic structure and optical properties of neutral and charged low band gap alternating copolyfluorenes （Green 1, which is based on alternating repeating units consisting of alkyl-substituted fluorene and a thiop...Electronic structure and optical properties of neutral and charged low band gap alternating copolyfluorenes （Green 1, which is based on alternating repeating units consisting of alkyl-substituted fluorene and a thiophene-[1,2,5]thiadiazolo-[3,4]quinoxaline-thiophene （T-TDQ-T） unit were investigated theoretically with time-dependent density functional theory （TD-DFT） method, and their excited state properties were further analyzed with 2D site and 3D cube representations. For neutral Green 1, the band gap, binding energy, exciton binding energy, and nuclear relaxation energy were obtained. The transition dipole moments of neutral and charged Green 1 are compared using 3D transition density, which reveals the orientation and strength of transition dipole moments. The charge redistribution of neutral and charged Green 1 upon excitation are displayed and compared with 3D charge difference density. The electron-hole coherences of neutral and charged Green 1 upon excitation are investigated with 2D site representation （transition density matrix）. The excited state properties of neutral Green 1 calculated with TD-DFT method are compared with that calculated with ZINDO method, which reveals the importance of electron-electron interaction （in TD-DFT） in the excited state properties.展开更多
Band gap anomaly is a well-known issue in lead chalcogenides PbX （X = S, Se, Te, Po）. Combining ab initio calculations and tight-binding （TB） method, we have studied the band evolution in PbX, and found that the b...Band gap anomaly is a well-known issue in lead chalcogenides PbX （X = S, Se, Te, Po）. Combining ab initio calculations and tight-binding （TB） method, we have studied the band evolution in PbX, and found that the band gap anomaly in PbTe is mainly related to the high on-site energy of Te 5s orbital and the large s-p hopping originated from the irregular extended distribution of Te 5s electrons. Furthermore, our calculations show that PbPo is an indirect band gap （6.5 meV） semiconductor with band inversion at L point, which clearly indicates that PbPo is a topological crystalline insulator （TCI）. The calculated mirror Chern number and surface states double confirm this conclusion.展开更多
Excitons have significant impacts on the properties of semiconductors.They exhibit significantly different properties when a direct semiconductor turns in to an indirect one by doping.Huybrecht variational method is a...Excitons have significant impacts on the properties of semiconductors.They exhibit significantly different properties when a direct semiconductor turns in to an indirect one by doping.Huybrecht variational method is also found to influence the study of exciton ground state energy and ground state binding energy in Al_(x)Ga_(1−x)As semiconductor spherical quantum dots.The Al_(x)Ga_(1−x)As is considered to be a direct semiconductor at AI concentration below 0.45,and an indirect one at the concentration above 0.45.With regards to the former,the ground state binding energy increases and decreases with AI concentration and eigenfrequency,respectively;however,while the ground state energy increases with AI concentration,it is marginally influenced by eigenfrequency.On the other hand,considering the latter,while the ground state binding energy increases with AI concentration,it decreases with eigenfrequency;nevertheless,the ground state energy increases both with AI concentration and eigenfrequency.Hence,for the better practical performance of the semiconductors,the properties of the excitons are suggested to vary by adjusting AI concentration and eigenfrequency.展开更多
The density of states （DOS） of 17 kinds of rare earths （RE） doped rutile TiO2 was by using first-principles density functional theory （DFT） calculation. The band gap widths of RE doped futile TiO2 were important...The density of states （DOS） of 17 kinds of rare earths （RE） doped rutile TiO2 was by using first-principles density functional theory （DFT） calculation. The band gap widths of RE doped futile TiO2 were important factors for altering their absorbing wavelengths. The results show that RE ions could obviously reduce the band gap widths and form of energy of ruffle TiO2 except Lu, Y, Yb and Sc, and the order of absorbing wavelengths of RE doped ruffle TiO2 were the same as that of the results of calculation. The ratio of RE dopant was another important factor for the photo catalytic ＇activity of RE doped rutile TiO2, and there was an optimal ratio of dopant. There was a constant for predigesting the calculation difficulty, respectively, which were 0.5mol.% and 100 mol^-1 under supposition. The band gap widths of RE doped rutile TiOz by DFT calculation were much larger than that by experiment. Finally, by transferring the calculation values to experiment values, it could be found and predicted that RE enlarged obviously the absorbing wavelengh of ruffle TiO2. In addition, the degree of RE ions edging out the Ti atom using the parameters of RE dements was computed.展开更多
In this paper, the elastic wave propagation in a two-dimensional piezoelectric phononic crystal is studied by considering the mechanic-electric coupling. The generalized eigenvalue equation is obtained by the relation...In this paper, the elastic wave propagation in a two-dimensional piezoelectric phononic crystal is studied by considering the mechanic-electric coupling. The generalized eigenvalue equation is obtained by the relation of the mechanic and electric fields as well as the Bloch-Floquet theorem. The band structures of both the in-plane and anti-plane modes are calculated for a rectangular lattice by the planewave expansion method. The effects of the lattice constant ratio and the piezoelectricity with different filling fractions are analyzed. The results show that the largest gap width is not always obtained for a square lattice. In some situations, a rectangular lattice may generate larger gaps. The band gap characteristics are influenced obviously by the piezoelectricity with the larger lattice constant ratios and the filling fractions.展开更多
The complete flexural vibration band gaps are studied in the thin plates with two-dimensional binary locally resonant structures, i.e. the composite plate consisting of soft rubber cylindrical inclusions periodically ...The complete flexural vibration band gaps are studied in the thin plates with two-dimensional binary locally resonant structures, i.e. the composite plate consisting of soft rubber cylindrical inclusions periodically placed in a host material. Numerical simulations show that the low-frequency gaps of flexural wave exist in the thin plates. The width of the first gap decreases monotonically as the matrix density increases, The frequency response of the finite periodic thin plates is simulated by the finite element method, which provides attenuations of over 20dB in the frequency range of the band gaps. The findings will be significant in the application of phononic crystals.展开更多
Considering the dielectric confinement effect on excitonics of PbSe quantum dots （QDs）, a correction factor in the wave function was introduced to propose a new band gap calculation model for QDs. The modified model...Considering the dielectric confinement effect on excitonics of PbSe quantum dots （QDs）, a correction factor in the wave function was introduced to propose a new band gap calculation model for QDs. The modified model showed great consistency with the experimental data, especially in small size range. According to the variation of confined barrier, the band gap calculation model of PbSe QDs was analyzed in different solvents. The calculating results showed that the modified model was almost solvent-independent, which was consistent with our experimental results and related reports.展开更多
Metamaterials are an emerging type of man-made material capable of obtaining some extraordinary properties that cannot be realized by naturally occurring materials.Due to tremendous application foregrounds in wave man...Metamaterials are an emerging type of man-made material capable of obtaining some extraordinary properties that cannot be realized by naturally occurring materials.Due to tremendous application foregrounds in wave manipulations,metamaterials have gained more and more attraction.Especially,developing research interest of low-frequency vibration attenuation using metamaterials has emerged in the past decades.To better understand the fundamental principle of opening low-frequency(below 100 Hz)band gaps,a general view on the existing literature related to low-frequency band gaps is presented.In this review,some methods for fulfilling low-frequency band gaps are firstly categorized and detailed,and then several strategies for tuning the low-frequency band gaps are summarized.Finally,the potential applications of this type of metamaterial are briefly listed.This review is expected to provide some inspirations for realizing and tuning the low-frequency band gaps by means of summarizing the related literature.展开更多
A folding beam-type piezoelectric phononic crystal model is proposed to isolate vibration. Two piezoelectric bimorphs are joined by two masses as a folding structure to comprise each unit cell of the piezoelectric pho...A folding beam-type piezoelectric phononic crystal model is proposed to isolate vibration. Two piezoelectric bimorphs are joined by two masses as a folding structure to comprise each unit cell of the piezoelectric phononic crystal. Each bimorph is connected independently by a resistive-inductive resonant shunting circuit. The folding structure extends the propagation path of elastic waves, while its structure size remains quite small. Propagation of coupled extension-flexural elastic waves is studied by the classical laminated beam theory and transfer matrix method. The theoretical model is further verified with the finite element method(FEM). The effects of geometrical and circuit parameters on the band gaps are analyzed. With only 4 unit cells, the folding beam-type piezoelectric phononic crystal generates two Bragg band gaps of 369 Hz to1 687 Hz and 2 127 Hz to 4 000 Hz. In addition, between these two Bragg band gaps, a locally resonant band gap is induced by resonant shunting circuits. Appropriate circuit parameters are used to join these two Bragg band gaps by the locally resonant band gap.Thus, a low-frequency and broad band gap of 369 Hz to 4 000 Hz is obtained.展开更多
In this study, the propagation of electromagnetic waves in one-dimensional plasma photonic crystals （PPCs）, namely, superlattice structures consisting alternately of a homogeneous unmagnetized plasma and dielectric ...In this study, the propagation of electromagnetic waves in one-dimensional plasma photonic crystals （PPCs）, namely, superlattice structures consisting alternately of a homogeneous unmagnetized plasma and dielectric material, is simulated numerically using the finite-difference time-domain （FDTD） algorithm. A perfectly matched layer （PML） absorbing technique is used in this simulation. The reflection and transmission coefficients of electromagnetic （EM） waves through PPCs are calculated. The characteristics of the photonic band gap （PBG） are discussed in terms of plasma density, dielectric constant ratios, number of periods, and introduced layer defect. These may provide some useful information for designing plasma photonic crystal devices.展开更多
Band gaps of 2D phononic crystal with orthotropic cylindrical fillers embedded in the isotropic host are studied in this paper. Two kinds of periodic structures, namely, the square lattice and the triangle lattice, ar...Band gaps of 2D phononic crystal with orthotropic cylindrical fillers embedded in the isotropic host are studied in this paper. Two kinds of periodic structures, namely, the square lattice and the triangle lattice, are considered. For anisotropic phononic crystal, band gaps not only depend on the periodic lattice but also the angle between the symmetry axis of orthotropic material and that of the periodic structure. Rotating these cylindrical fillers makes the angle changing continuously; as a result, pass bands and forbidden bands of the phononic crystal are changed. The plane wave expansion method is used to reduce the band gap problem to an eigenvalue problem. The numerical example is given for YBCO/Epoxy composites. The location and the width of band gaps are estimated for different rotating angles. The influence of anisotropy on band gaps is discussed based on numerical results.展开更多
The low-frequency band gap and the corresponding vibration modes in two-dimensional ternary locally resonant phononic crystals are restudied successfully with the lumped-mass method. Compared with the work of C. Goffa...The low-frequency band gap and the corresponding vibration modes in two-dimensional ternary locally resonant phononic crystals are restudied successfully with the lumped-mass method. Compared with the work of C. Goffaux and J. Sánchez-Dehesa （Phys. Rev. B 67 14 4301（2003））, it is shown that there exists an error of about 50% in their calculated results of the band structure, and one band is missing in their results. Moreover, the in-plane modes shown in their paper are improper, which results in the wrong conclusion on the mechanism of the ternary locally resonant phononic crystals. Based on the lumped-mass method and better description of the vibration modes according to the band gaps, the locally resonant mechanism in forming the subfrequency gaps is thoroughly analysed. The rule used to judge whether a resonant mode in the phononic crystals can result in a corresponding subfrequency gap is also verified in this ternary case.展开更多
A series of novel low band gap donor-acceptor （D-A） type organic co-polymers （BT-F-TPA, BT-CZ-TPA and BT-SI-TPA） consisting of electron-deficient acceptor blocks both in main chains （M1） and at the pendant （M2...A series of novel low band gap donor-acceptor （D-A） type organic co-polymers （BT-F-TPA, BT-CZ-TPA and BT-SI-TPA） consisting of electron-deficient acceptor blocks both in main chains （M1） and at the pendant （M2） were polymerized with different electron rich donor （M3-M5） blocks, i.e., 9,9-dihexyl-9H-fluorene, N-alkyl-2,7-carbazole, and 2,6-dithinosilole, respectively, via Suzuki method. These polymers exhibited relatively low band gaps （1.65-1.88 eV） and broad absorption ranges （680-740 nm）. Bulk heterojunction （BHJ） solar cells incorporating these polymers as electron donors, blended with [6,6]-phenyl-C61-butyric acid methyl ester （PC61BM） or [6,6]-phenyl-Cvl-butyric acid methyl ester （PC71BM） as electron-acceptors in different weight ratios were fabricated and tested under 100 mW/cm2 of AM 1.5 with white-light illumination. The photovoltaic device containing donor BT-SI-TPA and acceptor PC71BM in 1：2 weight ratio showed the best power conversion efficiency （PCE） value of 1.88%, with open circuit voltage （Voc） = 0.75 V, short circuit current density （Jsc） = 7.60 mA/cm2, and fill factor （FF） = 33.0%.展开更多
The elastic wave propagation properties of phononic crystals(PnCs)composed of an elastic matrix embedded in magnetorheological and electrorheological elastomers are studied in this paper.The tunable band gaps and tran...The elastic wave propagation properties of phononic crystals(PnCs)composed of an elastic matrix embedded in magnetorheological and electrorheological elastomers are studied in this paper.The tunable band gaps and transmission spectra of these materials are calculated using the finite element method and supercell technology.The variations in the band gap characteristics with changes in the electric/magnetic fields are given.The numerical results show that the electric and magnetic fields can be used in combination to adjust the band gaps effectively.The start and stop frequencies of the band gap are obviously affected by the electric field,and the band gap width is regulated more significantly by the magnetic field.The widest and highest band gap can be obtained by combined application of the electric and magnetic fields.In addition,the band gaps can be moved to the low-frequency region by drilling holes in the PnC,which can also open or close new band gaps.These results indicate the possibility of multi-physical field regulation and design optimization of the elastic wave properties of intelligent PnCs.展开更多
Achieving tunable band gaps in a structure by external stimuli is of great importance in acoustic applications. This paper aims to investigate the tunability of band gaps in square-lattice-like elastic periodic struct...Achieving tunable band gaps in a structure by external stimuli is of great importance in acoustic applications. This paper aims to investigate the tunability of band gaps in square-lattice-like elastic periodic structures that are usually not featured with notable band gaps. Endowed with chirality, the periodic structures here are able to undergo imperfection-insensitive large deformation under extension or compression. The influences of geometric parameters on band gaps are discussed via the nonlinear finite element method. It is shown that the band gaps in such structures with curved beams can be very rich and, more importantly, can be efficiently and robustly tuned by applying appropriate mechanical loadings without inducing buckling. As expected, geometry plays a more significant role than material nonlinearity does in the evolution of band gaps. The dynamic tunability of band gaps through mechanical loading is further studied. Results show that closing, opening, and shifting of band gaps can be realized by exerting real-time global extension or compression on the structure. The proposed periodic structure with well-designed chiral symmetry can be useful in the design of particular acoustic devices.展开更多
Periodic arrays of resonant shunted piezoelectric patches are employed to control the wave propagation in a two-dimensional （2D） acoustic metamaterial. The performance is characterized by the finite element method. ...Periodic arrays of resonant shunted piezoelectric patches are employed to control the wave propagation in a two-dimensional （2D） acoustic metamaterial. The performance is characterized by the finite element method. More importantly, we propose an approach to solving the conventional issue of the nonlinear eigenvalue problem, and give a convenient solution to the dispersion properties of 2D metamaterials with periodic arrays of resonant shunts in this article. Based on this modeling method, the dispersion relations of a 2D metamaterial with periodic arrays of resonant shunted piezos are calculated. The results show that the internal resonances of the shunting system split the dispersion curves, thereby forming a locally resonant band gap. However, unlike the conventional locally resonant gap, the vibrations in this locally resonant gap are unable to be completely localized in oscillators consisting of shunting inductors and piezo-patches.展开更多
基金The National Natural Science Foundation of China(No.12002086)。
文摘To analyze the band gap characteristics of phononic crystals,a two-dimensional phononic crystal plate model with an elastic foundation was first established.The plane wave expansion method was used to compute the dispersion curves of this phononic crystal model,and the results were compared with those from the finite element method to verify their accuracy.Subsequently,a parameter study explored the effects of the elastic foundation coeffi-cient and coverage ratio on the band gap.The results indicate that as the coverage ratio of the elastic foundation increases,the band gap significantly expands,reaching its maximum value at 100%coverage.Additionally,as the elastic foundation stiffness increases,the band gap gradually widens and converges toward fixed boundary conditions.The study also investigated the band gap of phononic crystal plates with defects,finding that the vibrational energy concentrates at the defect unit cell.Furthermore,the defect band frequency can be effectively modulated by adjusting the coefficient of the elastic foundation,providing a theoretical basis for achieving efficient energy conversion.
基金financially supported by the National Key R&D Program of China(No.2022YFB3707300)the National Natural Science Foundation of China(Nos.22133002,22373089)the support from the Excellent Youth Foundation of Henan Scientific Committee(No.242300421032).
文摘A significant challenge in developing block copolymer photonic crystals is constructing low-symmetric ordered phases,which are essential for achieving a complete photonic band gap.Here,we propose a promising strategy to create low-symmetric ordered morphologies by incorporating shape-anisotropic rod-like side chains into block copolymers.Using dissipative particle dynamics simulations,we demonstrate that block copolymers with longer rod-like side chains can self-assemble into a hexagonally packed columnar phase characterized by a low-symmetric rectangular cross-section.Photonic band structure calculations reveal that this low-symmetric columnar phase can exhibit a complete photonic band gap,with the gap size dependent on the aspect ratio of the rectangular cross-sections of the columns.Our findings suggest an effective approach to constructing low-symmetric photonic crystals through the self-assembly of block copolymers with shape-anisotropic segments.
基金supported by the National Natural Science Foundation of China(Grant No.12474414)the Natural Science Foundation of Henan(Grant No.242300421157)the ADXRD measurement was performed at the 4W2 beamline,the Beijing Synchrotron Radiation Facility(BSRF).
文摘Lead-free halide double perovskites have recently attracted significant attention due to their exceptional stability and favorable band gaps,making them promising candidates for solar cell applications.However,the relationship between their structural characteristics and intrinsic band gap remains under-explored.This study presents a method to investigate the structure-band gap correlation in a typical halide double perovskite,MA_(2)Pt_(6)(MA^(+)=CH_(3)NH_(3)^(+)),using high pressure techniques.The band gap of MA_(2)PtI_(6)is effectively reduced at two different rates of 0.063 eV/GPa and 0.079 eV/GPa before and after 1.2 GPa,and progressively closes as pressure further increases.These optical changes are closely related to the pressure induced structural evolution of MA_(2)PtI_(6).Moreover,a phase transition from trigonal(R-3m)to monoclinic(P2/m)occurs at 1.2 GPa and completes by 2.0 GPa,driven by pressure-induced distortion of the[PtI_(6)]^(2-)octahedra,which is responsible for the variation of the band gap.These promising findings pave the way for potential applications in the structural and band gap tuning of halide double perovskites.
基金Project supported by the National Key Research and Development Program of China (Grant Nos. 2021YFA1400204 and 2021YFA0718701)the National Natural Science Foundation of China (Grant Nos. 12204420, 12474021, and 12174347)。
文摘In recent years, transition metal phosphorus trichalcogenides MPX_(3)(M = transition metal, X = S, Se) have garnered significant attention in the field of two-dimensional van der Waals materials on account of their unique layered structures and diverse physical properties. In this work, we systematically investigated the vibrational modes and band gap evolution of ZnPSe_(3) under extreme conditions using Raman spectroscopy and high-pressure ultraviolet–visible(UV-vis) absorption spectroscopy. The experimental results demonstrate that the vibrational modes of ZnPSe_(3) remain stable at low temperatures(5–300 K) and high pressures(0–22.1 GPa). Notably, the band gap of ZnPSe_(3) exhibits an initial increase followed by a decrease under pressures ranging from 0 to 20.6 GPa, which is likely associated with a pressure-induced transition from an indirect to a direct band gap. This work not only enriches the understanding of van der Waals materials but also provides crucial experimental insights for their application in band gap engineering.
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10505001, No.10875055, No.10874234, and No.10703064） and the Educational Department of Liaoning Province （No.2008228）.
文摘Electronic structure and optical properties of neutral and charged low band gap alternating copolyfluorenes （Green 1, which is based on alternating repeating units consisting of alkyl-substituted fluorene and a thiophene-[1,2,5]thiadiazolo-[3,4]quinoxaline-thiophene （T-TDQ-T） unit were investigated theoretically with time-dependent density functional theory （TD-DFT） method, and their excited state properties were further analyzed with 2D site and 3D cube representations. For neutral Green 1, the band gap, binding energy, exciton binding energy, and nuclear relaxation energy were obtained. The transition dipole moments of neutral and charged Green 1 are compared using 3D transition density, which reveals the orientation and strength of transition dipole moments. The charge redistribution of neutral and charged Green 1 upon excitation are displayed and compared with 3D charge difference density. The electron-hole coherences of neutral and charged Green 1 upon excitation are investigated with 2D site representation （transition density matrix）. The excited state properties of neutral Green 1 calculated with TD-DFT method are compared with that calculated with ZINDO method, which reveals the importance of electron-electron interaction （in TD-DFT） in the excited state properties.
基金Project supported by the National Natural Science Foundation of China(Grant No.11204359)the National Basic Research Program of China(Grant No.2013CB921700)the Strategic Priority Research Program(B)of the Chinese Academy of Sciences(Grant No.XDB07020100)
文摘Band gap anomaly is a well-known issue in lead chalcogenides PbX （X = S, Se, Te, Po）. Combining ab initio calculations and tight-binding （TB） method, we have studied the band evolution in PbX, and found that the band gap anomaly in PbTe is mainly related to the high on-site energy of Te 5s orbital and the large s-p hopping originated from the irregular extended distribution of Te 5s electrons. Furthermore, our calculations show that PbPo is an indirect band gap （6.5 meV） semiconductor with band inversion at L point, which clearly indicates that PbPo is a topological crystalline insulator （TCI）. The calculated mirror Chern number and surface states double confirm this conclusion.
基金supported by the National Natural Science Foundation of China(Nos.12164032 and 11964026)the Natural Science Foundation of Inner Mongolia(No.2019MS01010)+3 种基金Scientific Research Projects in Colleges and Universities in Inner Mongolia(No.NJZZ19145)Graduate Science Innovative Research Projects(No.S20210281Z)the Natural Science Foundation of Inner Mongolia(No.2022MS01014)Doctor Research Start-up Fund of Inner Mongolia Minzu University(No.BS625).
文摘Excitons have significant impacts on the properties of semiconductors.They exhibit significantly different properties when a direct semiconductor turns in to an indirect one by doping.Huybrecht variational method is also found to influence the study of exciton ground state energy and ground state binding energy in Al_(x)Ga_(1−x)As semiconductor spherical quantum dots.The Al_(x)Ga_(1−x)As is considered to be a direct semiconductor at AI concentration below 0.45,and an indirect one at the concentration above 0.45.With regards to the former,the ground state binding energy increases and decreases with AI concentration and eigenfrequency,respectively;however,while the ground state energy increases with AI concentration,it is marginally influenced by eigenfrequency.On the other hand,considering the latter,while the ground state binding energy increases with AI concentration,it decreases with eigenfrequency;nevertheless,the ground state energy increases both with AI concentration and eigenfrequency.Hence,for the better practical performance of the semiconductors,the properties of the excitons are suggested to vary by adjusting AI concentration and eigenfrequency.
基金supported by the Education Commission of Sichuan Province of China (2006A099)the National Defense Basic Research Foundation of China (A3120080126)
文摘The density of states （DOS） of 17 kinds of rare earths （RE） doped rutile TiO2 was by using first-principles density functional theory （DFT） calculation. The band gap widths of RE doped futile TiO2 were important factors for altering their absorbing wavelengths. The results show that RE ions could obviously reduce the band gap widths and form of energy of ruffle TiO2 except Lu, Y, Yb and Sc, and the order of absorbing wavelengths of RE doped ruffle TiO2 were the same as that of the results of calculation. The ratio of RE dopant was another important factor for the photo catalytic ＇activity of RE doped rutile TiO2, and there was an optimal ratio of dopant. There was a constant for predigesting the calculation difficulty, respectively, which were 0.5mol.% and 100 mol^-1 under supposition. The band gap widths of RE doped rutile TiOz by DFT calculation were much larger than that by experiment. Finally, by transferring the calculation values to experiment values, it could be found and predicted that RE enlarged obviously the absorbing wavelengh of ruffle TiO2. In addition, the degree of RE ions edging out the Ti atom using the parameters of RE dements was computed.
基金the National Natural Science Foundation of China (10672017 and 10632020)
文摘In this paper, the elastic wave propagation in a two-dimensional piezoelectric phononic crystal is studied by considering the mechanic-electric coupling. The generalized eigenvalue equation is obtained by the relation of the mechanic and electric fields as well as the Bloch-Floquet theorem. The band structures of both the in-plane and anti-plane modes are calculated for a rectangular lattice by the planewave expansion method. The effects of the lattice constant ratio and the piezoelectricity with different filling fractions are analyzed. The results show that the largest gap width is not always obtained for a square lattice. In some situations, a rectangular lattice may generate larger gaps. The band gap characteristics are influenced obviously by the piezoelectricity with the larger lattice constant ratios and the filling fractions.
基金Project supported by the State Key Development Program for Basic Research of China （Grant No 51307） and the National Natural Science Foundation of China （Grant No 50575222）.
文摘The complete flexural vibration band gaps are studied in the thin plates with two-dimensional binary locally resonant structures, i.e. the composite plate consisting of soft rubber cylindrical inclusions periodically placed in a host material. Numerical simulations show that the low-frequency gaps of flexural wave exist in the thin plates. The width of the first gap decreases monotonically as the matrix density increases, The frequency response of the finite periodic thin plates is simulated by the finite element method, which provides attenuations of over 20dB in the frequency range of the band gaps. The findings will be significant in the application of phononic crystals.
文摘Considering the dielectric confinement effect on excitonics of PbSe quantum dots （QDs）, a correction factor in the wave function was introduced to propose a new band gap calculation model for QDs. The modified model showed great consistency with the experimental data, especially in small size range. According to the variation of confined barrier, the band gap calculation model of PbSe QDs was analyzed in different solvents. The calculating results showed that the modified model was almost solvent-independent, which was consistent with our experimental results and related reports.
基金the National Natural Science Foundation of China(Nos.12002122,11972152,and 12122206)the Natural Science Foundation of Hunan Province of China(No.2021JJ40092)the Natural Science Foundation of Chongqing of China(No.cstc2021jcyj-msxmX0461)。
文摘Metamaterials are an emerging type of man-made material capable of obtaining some extraordinary properties that cannot be realized by naturally occurring materials.Due to tremendous application foregrounds in wave manipulations,metamaterials have gained more and more attraction.Especially,developing research interest of low-frequency vibration attenuation using metamaterials has emerged in the past decades.To better understand the fundamental principle of opening low-frequency(below 100 Hz)band gaps,a general view on the existing literature related to low-frequency band gaps is presented.In this review,some methods for fulfilling low-frequency band gaps are firstly categorized and detailed,and then several strategies for tuning the low-frequency band gaps are summarized.Finally,the potential applications of this type of metamaterial are briefly listed.This review is expected to provide some inspirations for realizing and tuning the low-frequency band gaps by means of summarizing the related literature.
基金Project supported by the National Natural Science Foundation of China(Nos.11272126,51435006,and 51121002)the Fundamental Research Funds for the Central Universities(Nos.HUST:2016JCTD114 and HUST:2015TS121)
文摘A folding beam-type piezoelectric phononic crystal model is proposed to isolate vibration. Two piezoelectric bimorphs are joined by two masses as a folding structure to comprise each unit cell of the piezoelectric phononic crystal. Each bimorph is connected independently by a resistive-inductive resonant shunting circuit. The folding structure extends the propagation path of elastic waves, while its structure size remains quite small. Propagation of coupled extension-flexural elastic waves is studied by the classical laminated beam theory and transfer matrix method. The theoretical model is further verified with the finite element method(FEM). The effects of geometrical and circuit parameters on the band gaps are analyzed. With only 4 unit cells, the folding beam-type piezoelectric phononic crystal generates two Bragg band gaps of 369 Hz to1 687 Hz and 2 127 Hz to 4 000 Hz. In addition, between these two Bragg band gaps, a locally resonant band gap is induced by resonant shunting circuits. Appropriate circuit parameters are used to join these two Bragg band gaps by the locally resonant band gap.Thus, a low-frequency and broad band gap of 369 Hz to 4 000 Hz is obtained.
基金supported by the Program for New Century Excellent Talents in University(No.NCET-05-0575)the Education Science Foundation of Jiangxi Province(No.Z-03510)
文摘In this study, the propagation of electromagnetic waves in one-dimensional plasma photonic crystals （PPCs）, namely, superlattice structures consisting alternately of a homogeneous unmagnetized plasma and dielectric material, is simulated numerically using the finite-difference time-domain （FDTD） algorithm. A perfectly matched layer （PML） absorbing technique is used in this simulation. The reflection and transmission coefficients of electromagnetic （EM） waves through PPCs are calculated. The characteristics of the photonic band gap （PBG） are discussed in terms of plasma density, dielectric constant ratios, number of periods, and introduced layer defect. These may provide some useful information for designing plasma photonic crystal devices.
基金supported by the National Natural Science Foundation of China (No.10672019)
文摘Band gaps of 2D phononic crystal with orthotropic cylindrical fillers embedded in the isotropic host are studied in this paper. Two kinds of periodic structures, namely, the square lattice and the triangle lattice, are considered. For anisotropic phononic crystal, band gaps not only depend on the periodic lattice but also the angle between the symmetry axis of orthotropic material and that of the periodic structure. Rotating these cylindrical fillers makes the angle changing continuously; as a result, pass bands and forbidden bands of the phononic crystal are changed. The plane wave expansion method is used to reduce the band gap problem to an eigenvalue problem. The numerical example is given for YBCO/Epoxy composites. The location and the width of band gaps are estimated for different rotating angles. The influence of anisotropy on band gaps is discussed based on numerical results.
基金Project supported by National Natural Science Foundation of China （Grant No 50575222） and the State Key Development Program for Basic Research of China （Grant No 51307）.
文摘The low-frequency band gap and the corresponding vibration modes in two-dimensional ternary locally resonant phononic crystals are restudied successfully with the lumped-mass method. Compared with the work of C. Goffaux and J. Sánchez-Dehesa （Phys. Rev. B 67 14 4301（2003））, it is shown that there exists an error of about 50% in their calculated results of the band structure, and one band is missing in their results. Moreover, the in-plane modes shown in their paper are improper, which results in the wrong conclusion on the mechanism of the ternary locally resonant phononic crystals. Based on the lumped-mass method and better description of the vibration modes according to the band gaps, the locally resonant mechanism in forming the subfrequency gaps is thoroughly analysed. The rule used to judge whether a resonant mode in the phononic crystals can result in a corresponding subfrequency gap is also verified in this ternary case.
基金This work wasfinancially supported bythe National Institute of Science and Technology,Berhampur,Odisha,India
文摘A series of novel low band gap donor-acceptor （D-A） type organic co-polymers （BT-F-TPA, BT-CZ-TPA and BT-SI-TPA） consisting of electron-deficient acceptor blocks both in main chains （M1） and at the pendant （M2） were polymerized with different electron rich donor （M3-M5） blocks, i.e., 9,9-dihexyl-9H-fluorene, N-alkyl-2,7-carbazole, and 2,6-dithinosilole, respectively, via Suzuki method. These polymers exhibited relatively low band gaps （1.65-1.88 eV） and broad absorption ranges （680-740 nm）. Bulk heterojunction （BHJ） solar cells incorporating these polymers as electron donors, blended with [6,6]-phenyl-C61-butyric acid methyl ester （PC61BM） or [6,6]-phenyl-Cvl-butyric acid methyl ester （PC71BM） as electron-acceptors in different weight ratios were fabricated and tested under 100 mW/cm2 of AM 1.5 with white-light illumination. The photovoltaic device containing donor BT-SI-TPA and acceptor PC71BM in 1：2 weight ratio showed the best power conversion efficiency （PCE） value of 1.88%, with open circuit voltage （Voc） = 0.75 V, short circuit current density （Jsc） = 7.60 mA/cm2, and fill factor （FF） = 33.0%.
基金This work was supported by the National Natural Science Foundation of China(11872194 and 11572143).
文摘The elastic wave propagation properties of phononic crystals(PnCs)composed of an elastic matrix embedded in magnetorheological and electrorheological elastomers are studied in this paper.The tunable band gaps and transmission spectra of these materials are calculated using the finite element method and supercell technology.The variations in the band gap characteristics with changes in the electric/magnetic fields are given.The numerical results show that the electric and magnetic fields can be used in combination to adjust the band gaps effectively.The start and stop frequencies of the band gap are obviously affected by the electric field,and the band gap width is regulated more significantly by the magnetic field.The widest and highest band gap can be obtained by combined application of the electric and magnetic fields.In addition,the band gaps can be moved to the low-frequency region by drilling holes in the PnC,which can also open or close new band gaps.These results indicate the possibility of multi-physical field regulation and design optimization of the elastic wave properties of intelligent PnCs.
基金supported by the National Natural Science Foundation of China (Nos. 11532001, 11621062,and 11272281)open project of State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology)under Grant No. KFJJ16-04MPartial support from the Fundamental Research Funds for the Central Universities(No. 2016XZZX001-05)
文摘Achieving tunable band gaps in a structure by external stimuli is of great importance in acoustic applications. This paper aims to investigate the tunability of band gaps in square-lattice-like elastic periodic structures that are usually not featured with notable band gaps. Endowed with chirality, the periodic structures here are able to undergo imperfection-insensitive large deformation under extension or compression. The influences of geometric parameters on band gaps are discussed via the nonlinear finite element method. It is shown that the band gaps in such structures with curved beams can be very rich and, more importantly, can be efficiently and robustly tuned by applying appropriate mechanical loadings without inducing buckling. As expected, geometry plays a more significant role than material nonlinearity does in the evolution of band gaps. The dynamic tunability of band gaps through mechanical loading is further studied. Results show that closing, opening, and shifting of band gaps can be realized by exerting real-time global extension or compression on the structure. The proposed periodic structure with well-designed chiral symmetry can be useful in the design of particular acoustic devices.
基金the National Natural Science Foundation of China(Grant Nos.50905182 and 51175501)
文摘Periodic arrays of resonant shunted piezoelectric patches are employed to control the wave propagation in a two-dimensional （2D） acoustic metamaterial. The performance is characterized by the finite element method. More importantly, we propose an approach to solving the conventional issue of the nonlinear eigenvalue problem, and give a convenient solution to the dispersion properties of 2D metamaterials with periodic arrays of resonant shunts in this article. Based on this modeling method, the dispersion relations of a 2D metamaterial with periodic arrays of resonant shunted piezos are calculated. The results show that the internal resonances of the shunting system split the dispersion curves, thereby forming a locally resonant band gap. However, unlike the conventional locally resonant gap, the vibrations in this locally resonant gap are unable to be completely localized in oscillators consisting of shunting inductors and piezo-patches.
