| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Phase Transformations and Microstructural Evolution
|
| Presentation Title |
Light-induced Microstructure Evolution in Inorganic Semiconductors: Dislocation vs. Deformation Twinning |
| Author(s) |
Qi An |
| On-Site Speaker (Planned) |
Qi An |
| Abstract Scope |
Photomechanical effects have been known for decades, while the underlying mechanism remains not fully understood. Here, we employed constrained density functional theory (cDFT) simulations to investigate how the light-induced e-h pairs affect the deformation and failure mechanisms in several typical semiconductors: ZnS, CdTe, and GaP. We found that ZnS exhibits ductile failure behavior under the ground state due to the dislocation dominated deformation mechanism. While deformation mode transforms to a twin dominated deformation mode when the electron-hole pairs are created, leading to a brittle failure. For covalent CdTe and GaP, we found that deformation mechanism remains dislocation dominated with the electron-hole pairs. In addition, the energy barriers for deformation slip are significantly reduced by high-concentration electron-hole pairs (∼10^21cm^−3), exhibiting metal-like ductility. Our results provide the theoretical basis to investigate the Photomechanical behaviors of semiconductors. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Electronic Materials, Mechanical Properties |