First-Principle Calculations to Investigate Structural, Electronic, Elastic, Mechanical, and Optical Properties of K2CuX (X=As, Sb) Ternary Compounds

Abstract

Efficient materials with good optoelectronic properties are required for the good performance of photovoltaic devices. In this work, we present findings of a theoretical investigation of the structural, electronic, elastic, mechanical, and optical properties of K2CuX (X = As, Sb) ternary compounds. The computations were carried out by using the density functional theory (DFT) formalism as implemented in the quantum espresso (QE) software package. The calculated lattice constants of 19.1414 a.u (K2CuAs) and 20.0041 a.u (K2CuSb) are in agreement with the experimental results from the literature. The materials under study were found to have bandgaps of 1.050 eV (K2CuAs) and 1.129 eV (K2CuSb). The valence band was majorly formed by Cu-3d, As-2p, and Cu-4s states while the conduction band was majorly dominated by Cu-5p in K2CuAs, whereas in K2CuSb, the valence band was mainly formed by Cu-3d, Cu-4s, and Sb-3p states while the conduction band was majorly formed by Sb-3p and Cu-5p states. The investigated materials were found to be mechanically stable at zero pressure, ductile, and ionic. The optical absorption coefficient curves were found to cover the ultraviolet to visible (UV-Vis) regions, thus making K2CuAs and K2CuSb good UV-Vis absorbers hence their suitability for photovoltaic applications.