Ab inito investigation on structural, electronic, and optical characteristics of HfClI Janus monolayer

Abstract

Utilizing ab initio calculations based on density functional theory, this study delves into the structural, electronic, and optical properties of the HfClI Janus monolayer. Our comprehensive analysis demonstrates the monolayer's dynamical stability, evident from the absence of negative modes in its phonon dispersion spectra. Furthermore, structural analysis reveals no significant bond disruptions or reconstructions, thereby confirming the monolayer's ability to sustain its configuration even at elevated temperatures up to 600 K. In terms of electronic structure, HSE calculations reveal an indirect band gap of 1.359 eV, which undergoes a reduction to 1.281 eV upon inclusion of spin-orbit coupling (SOC). Particularly, the HfClI Janus monolayer exhibit ultrahigh carrier mobilities, ranging from 1257 cm2/sV to 3125 cm2/sV, displaying ultrahigh carrier mobilities. Notably, the monolayer exhibits remarkable absorption capabilities spanning the visible and ultraviolet spectra, hinting at its potential for nano-optoelectronic applications, especially in the realm of electromagnetic radiation absorption and detection. These findings underscore the promising characteristics of the HfClI Janus monolayer, positioning it as a viable candidate for future technological advancements and advancements in nano-optoelectronics.