First-principles calculation to investigate structural, electronic, optical, and thermodynamics properties of perovskite KXO3 (K[dbnd]Ta and Zn) alloys for photovoltaic and smart window applications

Abstract

Compounds KXO3 (X = Zn and Ta) properties are explored using CASTEP (Cambridge serial total energy package) software along with Generalized Gradient Approximation (GGE) and PBE exchange-correlation functionals that have pm3m (221) symmetry with cubic. Electronic characteristics associated with the electronic band structure (phase), total density of states TDOS, partial DOS, and elemental PDOS have been calculated. KTaO3 and KZnO3 show an indirect energy bandgap of 1.61 eV and 4.53 eV, respectively; thus, KTaO3 is a semiconductor while KZnO3 is an insulator. Optical properties disclose that maximum absorption occurs in both visible and ultra-violet ranges of the electromagnetic (EM) spectrum of KTaO3 and KZnO3. The elastic properties of the compounds show that KTaO3 is ductile and KZnO3 is brittle, and the brittleness of the compound will increase the reflection of the radiation, and KTaO3 will conduct radiation more frequently in the visible region.