Stibnite at modified Becke-Johnson exchange potential

Abstract

The demand for cheaper, nontoxic and earth-abundant materials as absorbing layer for solar cell is immensely needed to replace scarce, toxic and expensive one. In this regard, chalcogenide materials have considerably attracted the attention of a lot of researchers because of showing a great potential for different applications. Stibnite (Sb2S3), a chalcogenide binary material is intensively investigated for exploiting its potential for different energy technologies being a less toxic, abundantly available, stable and efficient one, which are the fundamentals for sustainability as well as to realize the dream of green energy. In this study, a computational study of the structural, electronic and optical properties of the stibnite (Sb2S3) crystal structure is presented using the full potential (FP) linearized augmented plane wave (LAPW) method framed within the density functional theory (DFT). For the estimation of the exchange-correlation potential part, besides the local density approximation (LDA), Wu-Cohen parameterized generalized gradient approximation (WC-GGA) Perdew-Burke-Ernzerhof parameterized generalized gradient approximation (PBE-GGA), and Perdew-Burke-Ernzerhof generalized gradient approximation for solids and surfaces (PBEsol-GGA), the Trans-Blaha approach of the modified Becke-Johnson (TB-mBJ) potential is used to improve the fundamental band gap value. Moreover, these calculations are performed by involving spin-orbit coupling (SOC) contribution as well. Additionally, optical properties, such as imaginary and real parts of the dielectric function, optical conductivity absorption coefficient, refractive index, reflectivity, and electron energy loss function were investigated as well. The obtained results of the band gap energy and optical properties with TB-mBJ potential were found closer to the experimental data and endorse its potentiality for the photovoltaics applications.