Studying Structural, Electronic and Optical Properties of Zinc-Blende Ga1-Xalxp at Normal and Under Pressure by Means of First Principle

Abstract

Structural, electronic and optical properties of the zinc-blende Ga1-xAlxP ternary alloys with their ordered AlP and GaP binary compounds have been investigated, using the full potential linearized augmented plane wave method in conjunction with the density functional theory. The total energies are carried out to calculate the lattice constant, bulk modulus and its pressure derivative of the zincblende AlP, GaP binary compounds and their corresponding ternary Ga1-xAlxP solid solutions for the compositions (x = 0.25, 0.50 and 0.75). The band gap energies and the optical properties of these materials are investigated at normal pressure condition as well as under high pressure levels. The estimated results obtained from this work are justified, discussed and compared with the experimental data and other available theoretical works. © 2015 IOP Publishing Ltd.