RESUMEN

The structural, mechanical, and thermoelectric characteristics of layered transition metal dichalcogenides MX2 (M = Zr, Hf; X = S, Se) have been studied using density functional theory along with van der Waals correction. The exchange-correlation functional, enhanced with corrections for van der Waals interactions, has been evaluated for the hexagonal bulk structures of these materials. The analysis of elastic properties reveals that these compounds exhibit brittleness at zero pressure and conform to Born's criteria for mechanical stability. Examination of elastic constants and moduli suggests that the compounds possess reasonable machinability, moderate hardness, and anisotropy in terms of sound velocity. Transport properties, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor, have been computed using the semi-classical Boltzmann theory implemented in the BoltzTraP code. All investigated compounds exhibit excellent thermoelectric performance at high temperatures. This result suggests that our compounds are highly promising candidate for practical utilization in the thermoelectric scope.

Asunto(s)

Teoría Funcional de la Densidad , Conductividad Térmica , Selenio/química , Conductividad Eléctrica , Modelos Moleculares , Temperatura , Azufre/química , Fenómenos Mecánicos

RESUMEN

We report on structural properties, elastic constants, mechanical and dynamical stabilities, electronic band structure, and hydrogen storage applications of Mg2FeH6 at zero and high-pressure effects. The work has been realized within the full-potential linearized augmented plane wave method. At zero pressure, the material under study is stable and has a ductile nature. The electronic structure of the material of interest is determined to be X-X wide direct band gap semiconductor with an energy of 1.88 eV. The hydrogen storage capacity wt (%) and the hydrogen desorption temperature are reported as 5.473 and 625.47 K respectively. The Debye temperature Ï´D is recorded as 698 K using the elastic constants and about 775 K using the Gibbs calculations. Under high-pressure effect up to 80 GPa, the semiconductor still be an X-X semiconductor with an energy gap of 3.91 eV. The Debye temperature Ï´D increases monotonically up to about 1120 K at 80 GPa when using the calculated elastic constants whereas the desorption temperature decreases from 650 to 0 K by increasing pressure from 0 to about 87 GPa.

RESUMEN

The alloy composition dependence of penetration range and backscattering coefficient of electrons normally impinging on SixGe1-x and GaAsxN1-x semiconductor alloys targets for beam energies in the range 0.5-3.5 keV has been investigated. The electron penetration range is calculated using the Ashley's model. The electron backscattering coefficient is determined using both the Vicanek and Urbassek theory where the transport cross-sections are obtained more accurately via an improved approximation and Monte Carlo method in which the inelastic scattering processes are treated via Ashley's optical model. Our results regarding the electron backscattering coefficient for Si and Ge targets are found to be much higher than those of experiment when using the Vicanek and Urbassek theory. However, the use of Ashley's model via Monte Carlo method gives results that are in reasonably good accord with the experimental data reported in the literature in the low energy regime being considered here.

RESUMEN

The dependence on hydrostatic pressure of the electronic and optical properties of zinc-blende AlSb semiconducting material in the pressure range of 0-20kbar has been reported using a pseudopotential approach. At zero pressure, our findings showed that the electron and heavy hole effective masses are 0.11 and 0.38m0, respectively. Moreover, our results yielded values of 3.3289 and 11.08 for refractive index and high frequency dielectric constant, respectively. These results are found to be in good accord with experiment. Upon compression, all physical parameters of interest showed a monotonic behavior. The pressure-induced energy shifts for the optical transition related to band-gaps indicated that AlSb remains an indirect (Г-X) band-gap semiconductor at pressures from 0 to 20kbar. The trend in all features of interest versus pressure has been presented and discussed. It is found that the lattice parameter is reduced from 0.61355 to 0.60705nm when pressure is raised from 0 to 20kbar. The present investigation may be useful for mid-infrared lasers applications, detectors and communication devices.

RESUMEN

Monte Carlo simulation of 1-4keV positron backscattering from semi-infinite solid targets ranging from Be (z=4) to Au (z=79) with normal angle of incidence is here reported. In our study, the elastic and inelastic scattering cross sections are modeled by using various approaches based on either a classical or a quantum mechanical treatment. Calculations of positron backscattering coefficient are then reported for the solid targets of interest. The results obtained show a fairly good agreement with the data available in the literature. The dependence of the positron backscattering coefficient versus the atomic number of the solid target of interest has been investigated. In this respect, polynomial functions are proposed which does not require any recourse to Monte Carlo calculations.