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 found to be mobile and can interact with other Te vacancies to form small triangular 1T$^\prime$ islands. Growth of these islands proceeds either by incorporating pre-existing vacancies at the phase boundaries or, in their absence, by absorbing divacancies that migrate from the surrounding lattice. Once a critical island size is reached, vacancy-free growth becomes possible although with a higher activation barrier. Upon removal of external stimuli, the system reverts to 2H phase, during which Te vacancies reorganize into three-fold spoke-like vacancy lines at the island center. This reverse process and the subsequent 1T$^\prime$$\leftrightarrow$2H reversible transitions are diffusionless, rapid, do not require additional vacancies and can be driven by mild external stimuli. Although our analysis focuses on strain-induced transitions, the kinetic mechanisms are expected to be generalizable to other types of stimuli.

Fei Shuang, Daniel Ocampo, Reza Namakian, Arman Ghasemi, Poulumi Dey, Wei Gao · 2025