# Kinetics of Vacancy-Assisted Reversible Phase Transition in Monolayer MoTe$\_2$

Source: [Kinetics of Vacancy-Assisted Reversible Phase Transition in Monolayer MoTe$\_2$](<https://www.sota2.com/research/paper/68fa4afb1e209131ce942937>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-25T08:05:48.340Z

Authors: Fei Shuang, Daniel Ocampo, Reza Namakian, Arman Ghasemi, Poulumi Dey, Wei Gao

Published: 2025-07-16T18:30:03.000Z

## Abstract

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.

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/2507.12565>)

[PDF](<https://arxiv.org/pdf/2507.12565.pdf>)