Prediction of high carrier mobility for novel Janus Mo8S6Se6 monolayers with different phases: first principles calculations

Abstract

Transition metal chalcogenides have gained considerable attention for their potential in the advancement of nanoscale devices; however, their restricted carrier mobility has hindered their widespread application. This study utilizes first-principles calculations to systematically investigate the structural stability, optoelectronic properties, elastic properties, and carrier mobility of α- and β-phase Mo₈S₆Se₆ monolayers in their Janus configuration. The findings reveal that these monolayers exhibit remarkable dynamical, thermal, and mechanical stability. Additionally, they display favorable direct band gaps and excellent optical absorption capabilities within the visible light spectrum. Notably, the α- and β-phase Mo₈S₆Se₆ monolayers demonstrate impressive anisotropic in-plane charge transport up to 10⁴ cm² V⁻¹ S⁻¹, surpassing that of Janus transition-metal dichalcogenides. Overall, these novel Janus monolayer Mo₈S₆Se₆ structures contribute to the diversification of the 2D material family and offer promising candidates for photoelectric applications.