| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties & Applications
|
| Presentation Title |
Structural Phase Transition and Pseudoelastic Behavior in Strained Monolayer Molybdenum Ditelluride (MoTe2 ) |
| Author(s) |
Shoieb Ahmed Chowdhury, Aditya Dey, Hesam Askari |
| On-Site Speaker (Planned) |
Shoieb Ahmed Chowdhury |
| Abstract Scope |
Two-dimensional transition metal dichalcogenides (TMDs) are known for their excellent mechanical and opto-electronic properties, including phase switching behavior under strain. We used uniaxial loading in molecular dynamics (MD) simulations to show lattice reconfiguration from hexagonal (1H) to monoclinic phase in monolayer Molybdenum Ditelluride (MoTe2 ). We found that the extent of this change is dependent on loading orientation and the new phase is fully reversible upon unloading, resulting in pseudoelastic behavior. We analyzed the reconfigured structure using Density Functional Theory (DFT) to assess stability of the new phase and its electrical and optical properties. Calculation of cohesive energy and phonon dispersion spectrum in DFT shows that the new phase is both energetically feasible and dynamically stable. The optical properties of the monoclinic phase displayed notable change compared to initial hexagonal structure. In addition, DFT results showed that the electrical characteristics of MoTe2 undergo transition from semiconducting to metallic. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Phase Transformations, Electronic Materials, Modeling and Simulation |