Structural and Electronic Analysis of Ternary Alkali Chalcogenide Compound CsBiS2

Abstract

Startup ventures in terms of highly efficient and flexible photovoltaic devices carry a very successful idea of mainstream electricity generation. This technology with getting into a more commercialized startup platform can help in providing a better opportunity for the young and dedicated researchers/scientists to invest their innovation and develop a more efficient photovoltaic device. The ternary alkali Chalcogenide materials are replacing the lead-based halide perovskites due to their toxicity and chemical instability. The structural and electronic analysis of a ternary alkali Chalcogenide compound CsBiS2 has been performed in our research work. We have tried to represent a novel work based on this compound as it has not yet been explored theoretically to explore its optoelectronic aspect. The use of this compound can introduce an inexpensive and environment-friendly solution to it. The sample undertaken for the theoretical analysis is computed in a Quantum Espresso mathematical tool named BURAI. The electronic analysis of the compound is performed based on two features one is density of states which helps in defining contributing orbitals in formation of densities of different states and the other is band structure which helps in defining energy bands at a particular K point. The bandgap calculated for the compound is 1.53 eV analyzed through Perdew Burke Ernzerhof (PBE) exchange correlation which falls in the solar cell band gap range. This resultant turns out to be a favourable range for the compound to be utilized in optoelectronic applications.