A novel non-Janus MoSF monolayer

Abstract

The interfacial structure of two-dimensional (2D) transition metal dichalcogenides is closely related to the stability of their systems. In this work, we employ a combination of high-throughput screening and first-principles calculations to design 374 2D MoSF structures and perform a series of stability analyses on them. Interestingly, we have discovered a novel non-Janus structure of the MoSF monolayer that differs from the Janus-type configurations in previous studies. This structure, named Hybrid 1T′-MoSF, emerges as a hybrid of MoS₂ and MoF₂, with S and F atoms alternating on both sides of the Mo layer. Comprehensive stability analysis of the Hybrid 1T′-MoSF monolayer confirms its stability in terms of energy, mechanics, dynamics, and thermodynamics. Remarkably, Hybrid 1T′-MoSF exhibits exceptional thermodynamic stability and high-temperature tolerance (1700 K), which are far higher than those of other previously studied 2D TMDs. Furthermore, we discovered that, under the effect of strain, the system of Hybrid 1T′-MoSF exhibits an electronic characteristic transformation from the metallic state to the semimetallic state. Our findings not only broaden the family of TMDs, but also provide promising candidates for applications in high-temperature electronic devices and heat-resistant coatings.