Structural, electronic, and elastic properties of different polytypes of GaSe lamellar materials under compressive stress: insights from a DFT study

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

“…The “spectroscopic limited maximum efficiency (SLME)" proposed by Liping Yu and Alex Zunger [ 88 ] may be used to evaluate the photovoltaic (PV) performance of a solid as an energetic absorber layer in a solo junction solar cell. SLME is a computational model that calculates the power conversion efficiency of a solar cell using the enhanced Shockley-Queisser model [ 89 ]. The ratio of the maximum output power density (P max ) to the total incoming solar energy density (P in ) is used to determine SLME.…”

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.…”