About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Understanding TMDC Atomic Layer Deposition Through Computational Modeling of Surface Reactions and Nucleation |
| Author(s) |
Lan Li |
| On-Site Speaker (Planned) |
Lan Li |
| Abstract Scope |
Atomic layer deposition (ALD) offers a scalable approach for synthesizing transition metal dichalcogenide (TMDC) thin films with precise thickness control and excellent conformality. This work presents a computational modeling framework for investigating the growth mechanisms of TMDC materials during ALD, with particular emphasis on the roles of precursor chemistry (e.g., Mo-based precursors), surface reactions, and process conditions in film formation. The model captures the key reaction pathways occurring during sequential precursor exposures and predicts nucleation behavior under a range of operating conditions. Simulation results reveal how surface termination and precursor reactivity influence nucleation kinetics and growth evolution. By providing mechanistic insight into the early stages of film formation and subsequent layer development, the framework enables the identification of process windows that facilitate the growth of high-quality TMDC films. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Electronic Materials, Thin Films and Interfaces |