Electronic and Optical Properties of Ga2S3 and Its Thin Film Behavior Using the Transfer Matrix Method

Abstract

In order to simulate the optical behavior of a thin film material at different thicknesses and angles of incidence, first-principles calculations based on density functional theory (DFT) were performed using the pseudo-potential technique. Structural and optical properties were treated using the generalized gradient approximation (GGA), while electronic properties were treated using a hybrid approach (Heyd–Scuseria–Ernzerhof). The data from the optical properties were used as basic parameters to simulate the optical spectrum, reflection, transmission, and absorption of Ga₂S₃ using the Abeles transfer matrix method. This combination can be used in other research to model single or multilayer systems. Electronic population analysis was included in our study, which provided additional information about the nature of chemical interactions in our material.