Temperature-dependent structural phase transition of Janus MoSH monolayer

Structural phase transition materials have attracted extensive attention in various fields due to their tunable physical properties. Transition metal dichalcogenide (TMD) nanomaterial is a critical representation. However, the phase transition of Janus MoSH, a sub-member of TMD nanomaterial, remains poorly understood. In this study, we employed a theoretical approach to investigate the phase transition of MoSH monolayer. Our results reveal temperature-dependent structural phase transitions of MoSH from 2H to 1T'. As the temperature reaches a critical value, a spontaneous structural phase transition occurs from 2H to 1T' phase. Remarkably, our study identifies the 1T' phase of MoSH as the most stable phase (including energetic, mechanical, dynamic, and thermodynamic stability) at most temperature ranges, and we provide insight into the reaction pathway of MoSH from 2H to 1T' phase. Moreover, the structural phase transition of MoSH with hydrogen vacancies is also temperature-dependent, with the critical temperature decreasing with the incremental number of vacancies. Overall, our findings not only reveal the temperature-dependent structural phase transition of MoSH but also confirm the stable structure of MoSH in 1T' phase at room temperature, which is significant for potential applications of 2D MoSH nanomaterial.