Mechanical Behaviors in Janus Transition-Metal Dichalcogenides: A Molecular Dynamics Simulation

In this work, molecular dynamics simulations are performed to investigate the mechanical properties of Janus WSSe and MoSSe monolayers considering the effects of structural anisotropy, temperature, and tensile strain rates. The results demonstrate that Janus WSSe and MoSSe monolayers show strong mechanical anisotropy under tension along the armchair and zigzag directions, respectively. This anisotropy displays distinct temperature dependence. When the coupled effects of the temperature and anisotropy are considered for the tensions along the zigzag direction, there is a transition of ductile-to-brittle failure in the Janus WSSe monolayer at the critical temperature range of 80~90 K due to the competition between atomic thermal vibrations and structural bending/wrinkles. This phenomenon is further confirmed by both stress–strain curves and structural evolutions of the systems. Finally, a strain rate hardening mechanism is found when various strain rates are applied, and it demonstrates that the Janus monolayer could maintain stable mechanical properties under different loading conditions. Our investigations provide a helpful reference for subsequent theoretical and experimental studies on the mechanical properties of Janus monolayer structures and could shed some light on the design of promising nanoscale functional devices based on Janus transition-metal dichalcogenides.