Analysis of ternary K3Cu3As2 compound for photovoltaic applications using density functional theory

Abstract

Ternary semiconductor materials are attractive compounds for optoelectronic and photovoltaic applications due to their valuable properties. A key challenge in photovoltaics is to develop alternative materials with good incident photon power conversion efficiency to be used as a successor of the first and second-generation solar cell materials. In this paper, the density functional theory calculations have been performed to investigate the structural, electronic, elastic, mechanical, and optical properties of the K3Cu3As2 ternary compound for potential photovoltaic applications. At absolute zero temperature and pressure, the compound was found to exhibit good structural and mechanical stability. The possibility of synthesizing and applicability was affirmed by the ductile and ionic behaviors. The compound was found to be semiconducting with indirect bandgaps of 1.299 eV, 1.217 eV, and 1.156 eV for generalized gradient approximation with the Perdew–Burke–Ernzerhof (PBE, PBEsol) functional and local density approximation respectively. The calculated optical properties showed that the K3Cu3As2 compound is a good ultraviolet–visible (UV–Vis) spectrum absorber, hence its suitability for photovoltaic applications.