Ab-initio investigation of spin-orbit coupling on structural, electronic and optical properties for quaternary chalcogenide 2D layered ACu2BS3 (A = K, Na; B = Bi, Sb) compounds

Two-dimensional (2D) materials have triggered broader interest owing to their unique physical and chemical properties with pioneering applications in electronic and optical devices. In this study, a group of quaternary chalcogenide 2D layered ACu2BS3 (A=K, Na; B=Bi, Sb) compounds are investigated using ab-initio density functional theory calculations. The first-principles calculations are computed employing Generalized Gradient Approximation (GGA) such as Perdew-Burke-Ernzerhof (PBE) exchange-correlation functions with the incorporation of spin-orbit coupling (SOC). The structural, electronic and optical properties are investigated systematically, revealing that all these compounds exhibit direct band gap nature. However, the inclusion of SOC in KCu2BiS3 (KCBS) and NaCu2BiS3 (NCBS) compounds results indirect band gap nature. The change in the band gap from direct to indirect arises with the effective splitting of Bi-p and S-p states in the conduction band (CB) offset. The novel alkali-metal Na+ compounds of NaCu2BiS3 (NCBS) and NaCu2SbS3 (NCSS) exhibit structural, electronic and optical properties than the existing K+ of KCu2BiS3 (KCBS) and KCu2SbS3 (KCSS) compounds. Thus, understanding the theoretical insights of novel 2D materials paves the way for the synthesis and fabrication of future Photovoltaic Cells (PVC).

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