| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Theory of the Electronic Structure of Buckled MoS<sub>2</sub> |
| Author(s) |
Meshal Alawein, Joel W Ager, Ali Javey, Daryl C. Chrzan |
| On-Site Speaker (Planned) |
Daryl C. Chrzan |
| Abstract Scope |
One of the attractive features of transition metal dichalcogenides is that their band structures are sensitive to strain. Most often, the effects of a uniform strain are considered. Here, we consider the effects of the periodic strains that arise from the buckling of a MoS<sub>2</sub> monolayer under compression using density functional theory. We show that buckling is predicted to induce a direct to indirect band transition and that the band gap decreases with more extreme buckling. We find that the valence band in the buckled structure is very flat, leading to extreme masses for the holes. Moreover, the valence band hole states are localized to the sharply curved regions of the buckled film, suggesting that the buckled structure has led to the formation of a quantum well structure. This work is supported by the US DOE, Office of Basic Energy Science, under contract DE-AC02-05-CH11231. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Electronic Materials, Computational Materials Science & Engineering, Thin Films and Interfaces |