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Kinetics of Vacancy-Assisted Reversible Phase Transition in Monolayer MoTe$_2$
Fei Shuang, Daniel Ocampo, Reza Namakian, Arman Ghasemi, Poulumi Dey, Wei Gao
https://arxiv.org/abs/2507.12565

Kinetics of Vacancy-Assisted Reversible Phase Transition in Monolayer MoTe$_2$
We investigate the kinetics of phase transition between the 2H and 1T$^\prime$ phases in monolayer MoTe$_2$ using atomistic simulations based on a machine learning interatomic potential trained on SCAN-DFT data, combined with mean field kinetic theory to interpret the underlying mechanisms. The transition is found to involve both diffusive and diffusionless mechanisms. Nucleation of 1T$^\prime$ phase is initiated by the coalescence of neighboring Te monovacancies into divacancies, which are fou…