First-principles calculation of the structural, electronic and optical properties of GaSe_(1-x) S_(x) (x = 0, 0.25, 0.5 and 1) compounds

Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

“…Fundamental absorption edge values are those that are closest to the bandgap. The optical transitions between VBM and CBM correspond to the basic absorption edges [ 82 ]. On the other hand, in ultraviolet, there is a sharp increase in absorption.…”

“…The function of electron energy Loss L (ω) is significant optical constant for determining the optical properties of substances. It provides data on the plasma frequency of the substances as well as the scattering of electrons traveling across them [ 82 , 84 ]. Fig.…”

Ab Initio Investigation for Solar Technology on the Optical and Electronic Properties of Double Perovskites Cs2AgBiX6(X=Cl, Br, I)

“…In this study, we focus on the study of Cs 2 AgBiX 6 , the total energies of this perovskite were calculated with the ab-initio simulation package CASTEP. [36][37][38][39] The GGA approach treats exchange and correlation functions by employing the Perdew, Burke, and Ernzerhof (PBE) approximation. [39][40][41][42][43] A Monkhorst-Pack grill mounted on a 4x4x4 for integration into the Brillouin zone.…”