First-principles calculations to investigate optical properties of B yAl xIn 1-x-yN alloys for optoelectronic devices

Abstract

First-principles density-functional theory of Full-Potential Linear Augmented Plane Wave (FP-LAPW) within local density approximation (LDA) of the optical properties of B yAl xIn 1- x-yN systems (with x = 0.187 and y = 0.062, 0.125 and 0.187) has been performed. Substitutional atoms of Boron induced in small amounts into the (Al xIn 1-x)-cationic sublattice of AlInN affects the energy gap of BAlInN. The higher band gap of Al 0.375In 0.625N alloy can form a useful quantum well (QW) laser structure. A best choice of B-content, B yAl xIn 1-x-yN could be an alternative to Al xIn 1-xN. The results of accurate calculations of the band structures and optical properties show the better performance characteristics belong to the structure containing B-content (y) of 12.5%. The NaCl metallic B yAl 0.1875In 0.8125-yN has a direct character for y = 12.5%. The imaginary part of dielectric function, reflectivity, refractive index, absorption coefficient and optical conductivity are investigated well and provide reasonable results for optoelectronic devices applications.