DFT Investigations of the Optical Properties of Gallium Arsenide

Abstract

Gallium Arsenide (GaAs) because of having unique characteristics like direct band gap, higher electron mobility and saturated electron velocity etcetera, has wide applications specifically in optoelectronic devices. In this research work we present a comprehensive density functional theory (DFT) based first principles study of optical properties of GaAs. Exchange correlation functional (XC) play a key role in the DFT investigations. A comparative study of the optical properties is presented based upon local density approximation (LDA) by Perdew and wang, Perdew-Burke-Ernzerhof parameterized generalized gradient approximation (GGA-PBE), Wu-Cohen parameterized GGA (GGA-WC) and Engel and Vosko proposed GGA (GGA-EV). Computations in this study have been performed by full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) approach designed within DFT as realized in the computational code WIEN2k. Our investigations, for the optical properties of GaAs with mentioned XC potentials, cover detailed analysis of dielectric functions, absorption coefficient α (ω), energy loss functions, reflectivity R(ω), refractive index n (ω) and extinction coefficient k (ω). The analysis shows that the optical parameters calculated with GGA-PBE are comparatively reasonable and closer to the experimental results. Keywords: Density functional theory, local density approximation, gradient and other corrections, APW calculations, Dielectric function, absorption and reflection spectra PACS: 71.15.Mb, 71.15.Ap, 77.22.Ch, 78.40.Pg