Ab initio calculations of optoelectronic properties of antimony sulfide nano-thin film for solar cell applications

Abstract

Antimony sulfide (Sb2S3) micro thin-film have been received great interest as an absorbing layer for solar cell technology. In this study, to explore its further potential, electronic and optical properties of Sb2S3 simulated nano-thin film are investigated by the first-principles approach. To do so, the highly accurate full-potential linearized augmented plane wave (FP-LAPW) method framed within density functional theory (DFT) as implemented in the WIEN2k package is employed. The films are simulated in the [0 0 1] direction using the supercell method with a vacuum along z-direction so that slab and periodic images can be treated independently. From our calculations, indirect band gap energy values of Sb2S3 for various slabs are found to be 0.568, 0.596 and 0.609 eV for 1, 2 and 4 slabs respectively. Moreover, optical properties comprising of real and imaginary parts of the complex dielectric function, absorption coefficient, refractive index are also investigated to understand the optical behavior of the obtained simulated Sb2S3 thin films. From the analysis of their optical properties, it is clearly seen that Sb2S3 thin films have good values for optical absorption parameters in the visible and ultraviolet wavelength range, showing the aptness of antimony sulphide thins films for versatile optoelectronic applications as a base material.