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[en] The finite element method (FEM) is used to simulate the combined strained InxGa1−xAs epitaxial layer and the interfacial dislocation on a nanoscale-patterned GaAs substrate. The critical thickness is calculated based on the overall energy balance approach. Three-dimensional models show that there exists a lateral dimension-dependent critical thickness below which no misfit dislocation is generated. Moreover, this critical thickness becomes infinite for a lateral dimension less than some critical value. The result indicates that an arbitrarily thick coherent epilayer is obtained when the substrate is patterned to a dimension smaller than the critical lateral dimension. The possibility of the dislocation-free growth derives from the three-dimensional stress relief mechanisms
[en] A photoionization cross section calculation of Mn+ is performed in the formalism of many-body perturbation theory for photon energies ranging from 48 eV to 56 eV. We consider excitations from the 3p, 3d, and 4s subshells. The effects of the strong 3p→3d and 3p→4s transitions are included as resonant contributions to the total cross sections. Good agreement with experiment is found.
[en] Electronic structure and optical properties of the zinc-blende InxGa1-xNyAs1-y system are calculated from the first-principles. Some relative simulations are performed using CA-PZ form of local density approximation in the framework of density functional theory. The supercell of intrinsic GaAs is calculated and optimized by using different methods, and the LDA-CA-PZ gives the most stable structure. The band gap of InxGa1-xAs tends to decrease with the increasing In concentration. For the case of In0.0625Ga0.9375NyAs1-y, the band gap will show slight difference when N concentration is larger than 18.75%. The optical transition of In dopant in GaAs exhibits a red shift, while it is a blue shift for the N dopant in InGaAs. Besides, dielectric function, reflectivity, refractive index and loss function in different doping model of InxGa1-xNyAs1-y are also discussed. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
[en] A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1-xO system. The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory. The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration. The increasing Sb concentration induces the band gap narrowing. Optical transition has shifted to the low energy range with increasing Sb concentration. Other important optical constants such as the dielectric function, reflectivity, refractive index, and electron energy loss function for Sb-doped SnO2 are discussed. The optical absorption edge of SnO2 doped with Sb also shows a redshift. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
[en] The electronic structure, magnetic properties, and optical properties of Co-doped AlN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. The band gaps narrowing of Al1-xCoxN are found with the increase of Co concentrations. The analyses of the band structures and density of states show that Al1-xCoxN alloys exhibit a half-metallic character. Moreover, we have succeeded in demonstrating that Co doped AlN system in x = 0.125 is always antiferromagnetic, which is in good agreement with the experimental results. Besides, it is shown that the insertion of Co atom leads to redshift of the optical absorption edge. Finally, the optical constants of pure AlN and Al1-xCoxN alloy, such as loss function, refractive index and reflectivity, are discussed. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
[en] Monovalent bismuth-related centers in pure silica optical fiber are calculated by using first-principle methods. Transition energy levels of three different structural models are investigated on the basis of the time-dependent density functional theory (TDDFT). Compared with the experimental data of near-IR luminescence, our calculated results suggested that luminescence near 1492 nm is likely caused by SiOBi configuration; and luminescence at 1147 nm and 1403 nm may be caused by interstitial Bi2O molecule. Moreover, SiBi configuration, which might be the origin of the luminescence near 1629 nm, is difficult to directly form because of its relatively high formation energy.
[en] Molecular dynamics simulations using a Coulomb-Buckingham potential have been used to investigate the process of wurtzite GaN films growth, including the appearance of films in early stage, regulation of growth, structure of the surface and the dynamic features. The simulations show that the N atoms and Ga atoms are absorbed on the lattice of substrate and take on a distinct sandwich structure. Time evolution of the mean square displacements and diffusion coefficient of the deposited atoms are observed, the results show that the clusters will become stable with the increase of time steps and the atoms reach the initial stable state after 25 ps; N atoms reach the equilibrium positions more quickly than Ga atoms. It is proved by radial distribution function and the ratio of vacancy of every deposited layer that the crystalline characters of the films will become better as the time steps increase and weaker from bottom to top.
[en] The electronic and magnetic properties of ZnO nanowire with Li dopants and vacancies have been investigated using first-principles density functional theory. It is found that the Zn vacancy can induce magnetism while increasing the formation energy of the system. However, the calculated results indicate that the introduction of Li-dopants will reduce the formation energy of system. We also have studied the magnetic couplings with vacancies as well as their corresponding configurations with Li-dopants for four configurations of ZnO nanowires. The results show that ferromagnetic properties can be improved/reversed after the introduction of Li-dopants. Ferromagnetic mechanism is originated from the fierce p–p hybridization of O near the Fermi level. We find that ferromagnetism of Li-doped ZnO nanowires with Zn vacancies can be realized at room temperature and they are promising spintronic materials. - Highlights: • Li-dopants will reduce the formation energy of ZnO nanowires with Zn vacancy. • The fierce p–p hybridization of O near Fermi level is responsible for FM properties. • Li-doped ZnO–V_Z_n nanowire is a promising FM semiconductor material.
[en] FEM combining with the K·P theory is adopted to systematically investigate the effect of wetting layers on the strain-stress profiles and electronic structures of self-organized InAs quantum dot. Four different kinds of quantum dots are introduced at the same height and aspect ratio. We found that 0.5 nm wetting layer is an appropriate thickness for InAs/GaAs quantum dots. Strain shift down about 3%∼4.5% for the cases with WL (0.5 nm) and without WL in four shapes of quantum dots. For band edge energy, wetting layers expand the potential energy gap width. When WL thickness is more than 0.8 nm, the band edge energy profiles cannot vary regularly. The electron energy is affected while for heavy hole this impact on the energy is limited. Wetting layers for the influence of the electronic structure is obviously than the heavy hole. Consequently, the electron probability density function spread from buffer to wetting layer while the center of hole's function moves from QDs internal to wetting layer when introduce WLs. When WLs thickness is larger than 0.8 nm, the electronic structures of quantum dots have changed obviously. This will affect the instrument's performance which relies on the quantum dots' optical properties.
[en] Guiding the lithium ion (Li-ion) transport for homogeneous, dispersive distribution is crucial for dendrite-free Li anodes with high current density and long-term cyclability, but remains challenging for the unavailable well-designed nanostructures. Herein, we propose a two-dimensional (2D) heterostructure composed of defective graphene oxide (GO) clipped on mesoporous polypyrrole (mPPy) as a dual-functional Li-ion redistributor to regulate the stepwise Li-ion distribution and Li deposition for extremely stable, dendrite-free Li anodes. Owing to the synergy between the Li-ion transport nanochannels of mPPy and the Li-ion nanosieves of defective GO, the 2D mPPy-GO heterostructure achieves ultralong cycling stability (1000 cycles), even tests at 0 and 50 °C, and an ultralow overpotential of 70 mV at a high current density of 10.0 mA cm, outperforming most reported Li anodes. Furthermore, mPPy-GO-Li/LiCoO full batteries demonstrate remarkably enhanced performance with a capacity retention of >90 % after 450 cycles. Therefore, this work opens many opportunities for creating 2D heterostructures for high-energy-density Li metal batteries. (© 2020 Wiley‐VCH Verlag GmbH and Co. KGaA, Weinheim)