Electronic and optical properties of BBi and AlBi: Hybrid (YS-PBE0) function

Abstract

III-Bi compounds have been extensively studied in recent years because of their wide applications in optoelectronic devices. Despite the wealth of theoretical works, optical properties of first two members of this family, namely BBi and AlBi, are not completely investigated in the literature. Thus, we have studied electronic and optical properties of these compounds using the density functional theory (DFT) based on full potential linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k. We have used the Yukawa Screened-PBE0 (YS-PBE0) hybrid function to calculate structural, electronic and optical properties of BBi and AlBi for the first time in the literature. Our structural and electronic results are compared with other available theoretical studies. Finally, optical parameters of both BBi and AlBi compounds have been investigated by means of our obtained electronic results. (C) 2014 Elsevier B.V. All rights reserved.