Study of the Structural, Elastic, Electronic, and Optical Properties of BAsxP1–x Ternary Alloys

Abstract

The structural, electronic, optical, and elastic properties of BAs_xP\(_{{1 - x}}\) alloys in the zinc-blende structure have been investigated using the full potential linearized augmented plane wave (FP-LAPW) method, based on density functional theory (DFT) and implemented in the WIEN2K code. The structural and elastic properties were studied using the Wu and Cohen generalized gradient approximation (WC-GGA) to treat the exchange-correlation potential. Additionally, the modified Becke-Johnson potential (mBJ) was employed to calculate the electronic and optical properties. The variation of equilibrium lattice constants, bulk modulus, and minimum energy gap as a function of arsenic concentration, with x ranging from 0 to 1, was examined. Furthermore, the elastic properties, including elastic constants, brittleness, and ductility of BAs_xP\(_{{1 - x}}\), were also calculated in this work.