Behavior of exciton in direct−indirect band gap Al_(x)Ga_(1−x)As crystal lattice quantum wells

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.

Machine learning of theΓ-point gap and flat bands of twisted bilayer graphene at arbitrary angles

The novel electronic properties of bilayer graphene can be fine-tuned via twisting,which may induce flat bands around the Fermi level with nontrivial topology.In general,the band structure of such twisted bilayer graphene(TBG)can be theoretically obtained by using first-principles calculations,tight-binding method,or continuum model,which are either computationally demanding or parameters dependent.In this work,by using the sure independence screening sparsifying operator method,we propose a physically interpretable three-dimensional(3D)descriptor which can be utilized to readily obtain theΓ-point gap of TBG at arbitrary twist angles and different interlayer spacings.The strong predictive power of the descriptor is demonstrated by a high Pearson coefficient of 99%for both the training and testing data.To go further,we adopt the neural network algorithm to accurately probe the flat bands of TBG at various twist angles,which can accelerate the study of strong correlation physics associated with such a fundamental characteristic,especially for those systems with a larger number of atoms in the unit cell.

Laser-assisted Simulation of Dose Rate Effects of Wide Band Gap Semiconductor Devices

Laser-assisted simulation technique has played a crucial role in the investigation of dose rate effects of silicon-based devices and integrated circuits,due to its exceptional advantages in terms of flexibility,safety,convenience,and precision.In recent years,wide band gap materials,known for their strong bonding and high ionization energy,have gained increasing attention from researchers and hold significant promise for extensive applications in specialized environments.Consequently,there is a growing need for comprehensive research on the dose rate effects of wide band gap materials.In response to this need,the use of laser-assisted simulation technology has emerged as a promising approach,offering an effective means to assess the efficacy of investigating these materials and devices.This paper focused on investigating the feasibility of laser-assisted simulation to study the dose rate effects of wide band gap semiconductor devices.Theoretical conversion factors for laser-assisted simulation of dose rate effects of GaN-based and SiC-based devices were been provided.Moreover,to validate the accuracy of the conversion factors,pulsed laser and dose rate experiments were conducted on GaN-based and SiC-based PIN diodes.The results demonstrate that pulsed laser radiation andγ-ray radiation can produce highly similar photocurrent responses in GaN-based and SiC-based PIN diodes,with correlation coefficients of 0.98 and 0.974,respectively.This finding reaffirms the effectiveness of laser-assisted simulation technology,making it a valuable complement in studying the dose rate effects of wide band gap semiconductor devices.

Influence of Cu doping in Magnesium Hydroxide Nanoparticles for Bandgap Engineering

Cu doped Mg(OH)_(2) nanoparticles were synthesized with varying concentrations from 0 to 10%by a chemical synthesis technique of coprecipitation.X-rays diffraction (XRD) of the samples confirms that all the samples acquire the hexagonal crystal structure.XRD results indicated the solubility limit of dopant in the host material and the secondary phase of CuO was observed beyond 3%Cu doping in Mg(OH)_(2).The reduction in the size of nanoparticles was observed from 166 to 103 nm for Mg(OH)_(2) and 10% Cu doped Mg(OH)_(2)samples,respectively.The shift in absorption spectra exhibited the systematical enhancement in optical bandgap from 5.25 to 6.085 eV.A good correlation was observed between the bandgap energy and crystallite size of the nanocrystals which confirmed the size induced effect in the nanoparticles.The transformation in the sample morphology was observed from irregular spherical particles to sepals like shapes with increasing the Cu concentration in the host material.The energy dispersive X-Ray (EDX) analysis confirmed the purity of mass percentage composition of the elements present in the samples.

Influence of Defect Density, Band Gap Discontinuity and Electron Mobility on the Performance of Perovskite Solar Cells

In this manuscript, we used the SCAPS-1D software to perform numerical simulations on a perovskite solar cell. These simulations were used to study the influence of certain parameters on the electrical behavior of the cell. We have shown in this study that electron mobility is strongly influenced by the thickness of the absorber, since electron velocity is reduced by thickness. The influence of the defect density shows that above 1016 cm-3 all the electrical parameters are affected by the defects. The band discontinuity at the interface generally plays a crucial role in the charge transport phenomenon. The importance of this study is to enable the development of good quality perovskite solar cells, while taking into account the parameters that limit solar cell performance.

Analysis of Light Load Efficiency Characteristics of a Dual Active Bridge Converter Using Wide Band-Gap Devices

In this paper, the zero voltage switching (ZVS) region of a dual active bridge (DAB) converter with wide band-gap (WBG) power semiconductor device is analyzed. The ZVS region of a DAB converter varies depending on output power and voltage ratio. The DAB converters operate with hard switching at light loads, it is difficult to achieve high efficiency. Fortunately, WBG power semiconductor devices have excellent hard switching characteristics and can increase efficiency compared to silicon (Si) devices. In particular, WBG devices can achieve ZVS at low load currents due to their low parasitic output capacitance (Co,tr) characteristics. Therefore, in this paper, the ZVS operating resion is analyzed based on the characteristics of Si, silicon carbide (SiC) and gallium nitride (GaN). Power semiconductor devices. WBG devices with low Co,tr operate at ZVS at lower load currents compared to Si devices. To verify this, experiments are conducted and the results are analyzed using a 3 kW DAB converter. For Si devices, ZVS is achieved above 1.4 kW. For WBG devices, ZVS is achieved at 700 W. Due to the ZVS conditions depending on the switching device, the DAB converter using Si devices achieves a power conversion efficiency of 91% at 1.1 kW output. On the other hand, in the case of WBG devices, power conversion efficiency of more than 98% is achieved under 11 kW conditions. In conclusion, it is confirmed that the WBG device operates in ZVS at a lower load compared to the Si device, which is advantageous in increasing light load efficiency.

Band gap anomaly and topological properties in lead chalcogenides

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.

Ab-initio calculations of bandgap tuning of In1-xGaxY(Y=N,P)alloys for optoelectronic applications

The III–V alloys and doping to tune the bandgap for solar cells and other optoelectronic devices has remained a hot topic of research for the last few decades.In the present article,the bandgap tuning and its influence on optical properties of In1-xGaxN/P,where(x=0.0,0.25,0.50,0.75,and 1.0)alloys are comprehensively analyzed by density functional theory based on full-potential linearized augmented plane wave method(FP-LAPW)and modified Becke and Johnson potentials(TB-mBJ).The direct bandgaps turn from 0.7 eV to 3.44 eV,and 1.41 eV to 2.32 eV for In1-xGaxN/P alloys,which increases their potentials for optoelectronic devices.The optical properties are discussed such as dielectric constants,refraction,absorption,optical conductivity,and reflection.The light is polarized in the low energy region with minimum reflection.The absorption and optical conduction are maxima in the visible region,and they are shifted into the ultraviolet region by Ga doping.Moreover,static dielectric constant e1(0)is in line with the bandgap from Penn’s model.

Band gap calculation and photo catalytic activity of rare earths doped rutile TiO_2

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.

Development of ultra-narrow gap welding with constrained arc by flux band

Narrow gap welding has merits of lower residual stress and distortion, and superior mechanical properties of joints. A major problem of this process is the lack of fusion in sidewalls, hence many methods of weaving arc have been developed to increase heating effect of arc to the sidewalls. In this work, a new approach Without weaving arc is attempted to ensure the penetration of sidewall, and ultra-narrow gap welding with the gap of less than 5 mm was executed successfully. In this approach, the width of gap is decreased further, so that the sidewalls are made within range of arc heating to obtain the enough heat. In order to prevent the arc from being attracted by sidewall and going up along the sidewalls, two pieces of flux bands consisting of the specified aggregates are adhered to the sidewalls to constrain the arc. In addition, when flux band being heated by the arc, slag and gases are formed to shield the arc and the weld pool. This technique was tested on the welding experiment of pipeline steel with thickness of 20 mm. The involved welding parameters were obtained, that is, the width of gap is 4 mm, the welding current 250 A, and the heat input 0. 5 kJ/mm, the width of heat-affected zone is 1 -2 mm.

Three-dimensional simulation of a Ka-band relativistic Cherenkov source with metal photonic-band-gap structures

This paper presents a three-dimensional particle-in-cell （PIC） simulation of a Ka-band relativistic Cherenkov source with a slow wave structure （SWS） consisting of metal photonic band gap （PBG） structures. In the simulation, a perfect match layer boundary is employed to absorb passing band modes supported by the PBG lattice with an artificial metal boundary. The simulated axial field distributions in the cross section and surface of the SWS demonstrate that the device operates in the vicinity of the π point of a TM01-1ike mode. The Fourier transformation spectra of the axial fields as functions of time and space show that only a single frequency appears at 36.27 GHz, which is in good agreement with that of the intersection of the dispersion curve with the slow space charge wave generated on the beam. The simulation results demonstrate that the SWS has good mode selectivity.

Flexural vibration band gaps in thin plates with two-dimensional binary locally resonant structures

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.

Tuning of band gaps for a two-dimensional piezoelectric phononic crystal with a rectangular lattice

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.

Formation mechanism of the low-frequency locally resonant band gap in the two-dimensional ternary phononic crystals

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.

INFLUENCES OF ANISOTROPY ON BAND GAPS OF 2D PHONONIC CRYSTAL

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.

Tunable band gaps in acoustic metamaterials with periodic arrays of resonant shunted piezos

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.

A Study of Properties of the Photonic Band Gap of Unmagnetized Plasma Photonic Crystal

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.

Revisit of the band gaps of rutile SnO2 and TiO2: a first-principles study

From the recent experimentally observed conduction band offset and previously reported band gaps,one may deduce that the valence band offset between rutile SnO2 and TiO2 is around 1 eV,with TiO2 having a higher valence band maximum.This implication sharply contradicts the fact that the two compounds have the same rutile structure and the Γ3^+ VBM state is mostly an oxygen p state with a small amount of cation d character,thus one would expect that SnO2 and TiO2 should have small valence band offset.If the valence band offset between SnO2 and TiO2 is indeed small,one may question the correctness of the previously reported band gaps of SnO2 and TiO2.In this paper,using first-principles calculations with different levels of computational methods and functionals within the density functional theory,we reinvestigate the long-standing band gap problem for SnO2.Our analysis suggests that the fundamental band gap of SnO2 should be similar to that of TiO2,i.e.,around 3.0 eV.This value is significantly smaller than the previously reported value of about 3.6 eV,which can be attributed as the optical band gap of this material.Similar to what has been found in In2O3,the discrepancy between the fundamental and optical gaps of SnO2 can be ascribed to the inversion symmetry of its crystal structure and the resultant dipole-forbidden transitions between its band edges.Our results are consistent with most of the optical and electrical measurements of the band gaps and band offset between SnO2 and TiO2,thus provide new understanding of the band structure and optical properties of SnO2.Experimental tests of our predictions are called for.

Syntheses,Structures and Band Gaps of KLnSiS_4(Ln=Sm,Yb)

Two new quaternary sulfides, KSmSiS4 （1） and KYbSiS4 （2）, have been synthesized by high-temperature solid-state reaction. Single,crystal X-ray diffraction analyses indicate that both compounds crystallize in the space group P21/m, and the crystal data are as follows： a = 6.426（11）, b = 6.582（11）, c = 8.602（15）A, β= 107.90（13）°, Z = 2, V= 346.2（10） A^3, Dc = 3.317 g/cm^3, F（000） = 318,μ（MoKα） = 10.334 mm^-1, the final R = 0.0559 and wR = 0.1370 for 1; and α= 6.3244（10）, b = 6.5552（10）, c = 8.5701（15）A, β= 108.001（13）°, Z = 2, V = 337.91（9） A^3, De= 3.621 g/cm^3, F（000） = 334, μ（MoKα） = 15.737 mm^-1, the final R = 0.0422 and wR = 0.0960 for 2. The KLnSiS4 （Ln = Sm, Yb） structure consists of corrugated ∞^2 [LnSiS4]^- layers which are formed by edge-sharing LnS8 bicapped trigonal prisms and SiS4 tetrahedra. The K^＋ cations are located in the cavities defined by S2 anions between the ∞^2[LnSiS4]^- layers. Band-gap analyses show that compounds 1 and 2 are semiconductors with optical band-gaps of 2.40 and 2.34 eV, respectively.

Theoretical study on the photonic band gap in one-dimensional photonic crystals with graded multilayer structure

We theoretically investigate the photonic band gap in one-dimensional photonic crystals with a graded multilayer structure. The proposed structure constitutes an alternating composite layer （metallic nanoparticles embedded in TiO2 film） and an air layer. Regarding the multilayer as a series of capacitance, effective optical properties are derived. The dispersion relation is obtained with the solution of the transfer matrix equation. With a graded structure in the composite layer, numerical results show that the position and width of the photonic band gap can be effectively modulated by varying the number of the graded composite layers, the volume fraction of nanoparticles and the external stimuli.