Publication Type
Journal Article
Publication Date (Issue Year)
2022
Journal Name
Advances in Materials Science and Engineering
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 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 (K 2 CuAs) and 20.0041 a.u (K2 CuSb) are in agreement with the experimental results from the literature. The materials under study
were found to have bandgaps of and . The valence band was majorly formed by states while the conduction band was majorly dominated by , whereas in , the valence band was mainly formed by and states while the conduction band was majorly formed by
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 regions, thus making
absorbers hence their suitability for photovoltaic applications
Keywords
First-Principle, Calculations, Investigate Structural, Electronic, Elastic, Mechanical, Optical Properties, K 2 CuX (X=As, Sb) Ternary Compounds
Rsif Scholar Name
Mwende Mbilo
Thematic Area
Energy including Renewables
Africa Host University (AHU)
University of Nairobi (UoN), Kenya
Funding Statement
Partnership for Skills in Applied Sciences, Engineering and Technology (PASET)— Regional Scholarship Innovation Fund (RSIF) and ISP Sweden through the KEN02 grant. RSIF is also gratefully thanked for grant number RSIF-RA-015. &e authors ac- knowledge the Centre for High-Performance Computing, CHPC, Cape Town, and RSA for HPC resources
Recommended Citation
Mbilo, M., & Musembi, R. (2022). First-Principle Calculations to Investigate Structural, Electronic, Elastic, Mechanical, and Optical Properties of K2CuX (X=As, Sb) Ternary Compounds. Advances in Materials Science and Engineering https://doi.org/10.1155/2022/1440774