Comparative study of the electronic and optical properties of Rhenium based Chalcogenides

Abstract Transition metal dichalcogenides are materials of growing interest due to their unique electronic properties and rich phase diagram, offering promising opportunities for various applications. In this study, we investigate the optoelectronic characteristics of two-dimensional rhenium (Re)-based chalcogenides. These materials are composed of rhenium atoms sandwiched between chalcogen layers. In this paper, we have selected three rhenium-based chalcogenide (ReS 2 , ReSe 2 and ReTe 2 ) compounds in their 1T structure and calculated their electronic properties. Our study aims to find the intricacies of theoretical band structures and optical properties, aiming to assess their viability as semiconducting materials for the optoelectronics industry employing density funtional theory. Furthermore, we explore the impact of varying chalcogen compositions on the optoelectronic behavior, uncovering the tunability of these materials for specific applications. The study provides insights into the role of Re-based chalcogenides as promising candidates for emerging technologies, including photodetectors, solar cells, and other optoelectronic devices. The observed band gaps highlight the potential of these materials within the infrared region of the electromagnetic spectrum. After observing optical properties derived from our calculations, we discuss the corresponding potentials of the chosen materials in optoelectronic applications.