Structural and optoelectronic properties of BxAl1-xSb ternary alloys: first principles calculations

M Benchehima, H Abid, AC Chaouche… - The European Physical …, 2017 - epjap.org
The European Physical Journal Applied Physics, 2017epjap.org
In this paper, the full potential linearized augmented plane wave (FP-LAPW) formalism
based on density functional theory (DFT) has been performed. To study the structural
properties of B x Al 1-x Sb at different boron concentrations x (0≤ x≤ 1), we have used the
local density approximation (LDA) and the generalized gradient approximation of Wu and
Cohen (GGA-WC). The phase stability of AlSb and BSb binary compounds in zinc-blend and
rock salt phases has been investigated. The equilibrium lattice constant (a), bulk modulus …
In this paper, the full potential linearized augmented plane wave (FP-LAPW) formalism based on density functional theory (DFT) has been performed. To study the structural properties of BxAl1-xSb at different boron concentrations x (0 ≤ x ≤ 1), we have used the local density approximation (LDA) and the generalized gradient approximation of Wu and Cohen (GGA-WC). The phase stability of AlSb and BSb binary compounds in zinc-blend and rock salt phases has been investigated. The equilibrium lattice constant (a), bulk modulus (B) and pressure derivative of bulk modulus B′ have been evaluated in both phases. We observe a small deviation from the linear concentration dependence (LCD) of the lattice constant parameter, while an important deviation of bulk modulus from “LCD” has been remarked. We have compared the results obtained to the available theoretical and experimental data for the binaries. The optoelectronic properties of BxAl1-xSb are studied in the most stable determined phase. In addition to the “GGA-WC”, the GGA of Engel and Vosko, and the recent developed Tran-Blaha-modified Becke-Johnson (TB-mBJ) schemes were used to study the electronic properties of BxAl1-xSb ternary alloys. It is found that the band gap of BxAl1-xSb vary non-linearly with the boron concentrations, giving a negative deviation from Vegard’s law. In addition, the optical properties such as the dielectric function, complex refractive index, absorption coefficient, optical conductivity and absorption coefficient are discussed in detail.
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