First-principles study of properties of X3Sb2Au3 (X = K, Rb) ternary compounds for photovoltaic applications

Publication Type

Journal Article

Publication Date (Issue Year)

2022

Journal Name

Indian Journal of Physics

Abstract

In this work, the structural, electronic, elastic, and optical properties of X3Sb2Au3 (X = K, Rb) ternary compounds have been investigated using the density-functional theory method as implemented in the quantum espresso package. The generalized gradient approximation has been adopted in performing the calculations. The computed lattice parameters have been found to be in agreement with the available experimental and theoretical results. The K3Sb2Au3 and Rb3Sb2Au3 compounds have been found to be semiconductors with direct bandgaps of 1.236 eV and 1.353 eV, respectively. The compounds have also been found to be mechanically stable at zero pressure, ductile, and nearly metallic and therefore possess suitable attributes for industrial applications. The complex dielectric functions, absorption coefficients, reflectivity, refractive index, and energy loss spectra have also been presented. Refractive indices of 3.41 and 3.11 for K3Sb2Au3 and Rb3Sb2Au3 have also been calculated. The high refractive indices, high absorption coefficients, as well as the wide energy coverage of the absorption spectra, mostly in the ultraviolet–visible (UV–Vis) regions make the K3Sb2Au3 and Rb3Sb2Au3 compounds excellent UV–Vis light absorbers which are some of the essential characteristics for materials for photovoltaic applications.

Keywords

First-principles, X3Sb2Au3 (X = K, Rb) ternary compounds, photovoltaic applications

Grantee Name(s)

Mwende Mbilo

Project Title

Research and Development of Photovoltaics based on Lead-Free Perovskite Solar Cell Technology

Type of Grant

Research Award

Thematic Area

Energy including Renewables

Funding Statement

The authors acknowledge the Partnership for Skills in Applied Sciences, Engineering and Technology (PASET)—Regional Scholarship Innovation Fund (RSIF) for the Funding opportunity; ISP through the KEN02 grant is thanked for seed funding of computing resources, and gratefully thanked is the Centre for High-Performance Computing, CHPC, Cape Town, RSA, for computing resources.

Link to Full Text

Share

COinS