A Comprehensive Investigation on Electronic Structure and Optical Properties of the Hfsse Janus Monolayer

Abstract

First-principles simulations according to the linearized enhanced full-potential planewave (FP-LAPW) approach They were used to thoroughly examine the optical, thermoelectric, and electronic structure characteristics of the HfSSe Janus monolayer. The HfSSe A Janus monolayer exhibits dynamic stability, according to the results. The two-dimensional (2D) material under consideration has electronic characteristics that suggest it is an indirect gap semiconductor. The Wu-Cohen technique under the approximation of the generalised gradient (GGA-WC) yielded a band gap of 0.620 eV.

A narrower band gap of 0.553 eV results from the inclusion of spin-orbit connection (SOC) as calculated, which disrupts the valence and transmission bands' degeneracy. Furthermore. According to the results of its optical characteristics, the 2D monolayer under study would be a good choice to practice for nano-optoelectronic apparatus if it has a high absorption coefficient of around 103/cm and a wider consumption band that can be extended from the apparent to the ultraviolet.

In essence, the study employed a theory founded by Boltzmann one of the semi-classical paradigms, titled; transport theory to calculate the thermoelectric characteristics, such as power factor, electronic thermal conductivity, electrical conductivity and Seebeck coefficient. The findings suggest that electron doping might be advantageous for the HfSSe Janus monolayer's thermoelectric performance because of its higher power factor values when in comparison with hole doping.