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

Abstract

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 lay-
ers. 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 behav-
ior, 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.