Abdullahi Lawal, L S Taura, and M.L. Madugu.

Key words: DFT; CuSbS2; Quasiparticle; monolayer; Solar cell.

Abstract   

Copper antimony sulphide (CuSbS₂) a layered material is considered as the suitable alternative photovoltaic material with interesting and promising properties along with the abundant, less toxic and economical constituent elements. Therefore, to expose its hidden potentials, detailed knowledge of its structural and electronic properties at the level of reliable and more efficient techniques is very essential. In this study, theoretical calculations of structural and electronic properties of bulk and monolayer of CuSbS₂ are presented by highly accurate firstprinciple approach within many-body perturbation theory (MBPT) based on GW approximation. The calculated structural parameters with inclusion of van der Waals corrections are reasonably close to experimental result. Many-body perturbation theory (MBPT) based on GW approximation (G0W0) were used for quasiparticle (QP) band structure. The bandgap value of 1.4 eV for bulk and 0.64 eV for monolayer calculated with G0W0 are consistence with experimental values. Interestingly, direct band gap nature and narrowing effect of CuSbS₂ monolayer suggest that the investigated material is suitable for solar cells and optoelectronic applications.