Electronic, Optical and Thermoelectric Properties of a Novel Two-Dimensional Sbxy (x = Se, Te; Y = Br, I) Family: Ab Initio Perspective

Abstract

Recent developments in the synthesis of highly crystalline ultrathin BiTeX (X = Br, Cl) structures [Debarati Hajra et al., ACS Nano 14, 15626 (2020)] have led to the exploration of the atomic structure, dynamical stability, and electronic, optical, and thermoelectric properties of SbXY (X = Se, Te; Y = Br, I) monolayers via density functional calculations. The calculated phonon spectrum, elastic stability conditions, and cohesive energy verified the stability of the studied SbXY monolayers. The mechanical properties reveal that all studied monolayers are stable and brittle. Based on PBE (PBE + SOC) functional calculations, the SbXY monolayers are semiconductors with indirect bandgaps. The calculated bandgaps using HSE (HSE + SOC) for SbSeBr, SbSeI, SbTeBr, and SbTeI monolayers are between 1.45 and 1.91 eV, which are appealing for applications in nanoelectronic devices. The signature of the Rashba effect appears in the SbXY monolayer. The SbXY monolayers are visible-light active. Hole doping can be an efficient way to increase the electricity production of SbXY monolayers from waste heat energy. This study suggests that SbXY (X = Se, Te; Y = Br, I) monolayers represent promising new electronic, optical, and energy conversion systems.