About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Kinetics of vacancy-assisted reversible phase transition in monolayer MoTe2 |
| Author(s) |
Wei Gao |
| On-Site Speaker (Planned) |
Wei Gao |
| Abstract Scope |
Phase transitions between the 2H and 1T' phases in monolayer MoTe2 show promise for many semiconductor applications, yet the atomistic pathways for nucleation and growth remain unclear. We investigate these kinetic mechanisms using atomistic simulations based on a machine learning interatomic potential, combined with kinetic theory. The transition is found to involve both diffusive and diffusionless mechanisms. Nucleation of 1T' is initiated by the coalescence of neighboring Te monovacancies into mobile divacancies, which interact with other Te vacancies to form small triangular 1T' islands. Islands then grow by consuming preexisting vacancies, when depleted, by absorbing migrating divacancies; beyond a critical size they can advance without vacancies but with a higher barrier. Removing the stimulus triggers a rapid, diffusionless 1T' to 2H transition that reorganizes Te vacancies into three spoke-like lines. Subsequent cyclic and reversible transitions between 1T' and 2H are diffusionless, requiring only mild stimuli and no additional vacancies. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Machine Learning, Phase Transformations |