Computational analysis for photovoltaic performance of ternary chalcogenides compounds CuMS2 (M = In, La, Sb and Sc)

On a mission to empower the renewable energy sector, and to secure its place as a reliable source, the quest of developing new technologies arises. Photovoltaic energy is considered as pioneer renewable energy. The current study prevails the properties of qualified material, such as CuInS 2 , CuSbS 2 , CuLaS 2 , and CuScS 2 for photovoltaic application. Investigated by density functional theory we accomplished tolerable results in term of structural, mechanical, electrical and optical properties. All material showed a band gap energy, in the order 1.2–1.7 eV, corresponding well to high efficiencies (20–30%) for solar cell absorber materials, according to Shockley-Queisser limit. Photovoltaic performance evaluated by Spectroscopic Limited Maximum Efficiency (SLME) showed that our materials can achieve remarkable efficiencies. Finding results suggest that CuInS 2 has a potential of 23.01% in power conversion efficiency followed by CuSbS 2 (22.06%), CuLaS 2 (21.50%) and CuScS 2 (15.75%). Overall, the study showed that CuInS 2 , CuSbS 2 , CuLaS 2 and CuScS 2 can be good candidate for the thin film solar cell applications, and this approach enables further empirical study in term of ternary semiconductors.