Structural and Electronic Properties of Ternary AlxIn1-xP Alloys

Abstract

III-V based alloys and heterostructures have much attention due to their great device applications as well as for the development of electronic, optic and optoelectronic devices. Because of this reason, the present study reports an investigation of the structural optimization of ternary alloys AlxIn1-xP. Method of WIEN2k code is applied considering Wu-Cohen correlation energy functional based on density functional theory. We have constructed 1 x 1 x 1 supercell containing 8 atoms in zinc-blende structure. For all studied alloys structure, we have implemented geometric optimization before the volume optimization calculations. In this work, the structural and electronic properties of ternary alloys AlxIn1-xP are presented. The obtained equilibrium lattice constants of studied binary compounds are more compatible with experimental data compared to standard semilocal (LDA-PBE) calculations.