| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Understanding Defects and Dopants in 2D Materialsy Coupling Ab-Initio Calculations with Experiments |
| Author(s) |
Richard G. Hennig, Preston Vargas, Luke N. Holtzman, Anne Marie Tan, Biswas Rijal, Christoph Freysoldt, Bruno Schuler, Joshua A. Robinson, Katayun Barmak |
| On-Site Speaker (Planned) |
Richard G. Hennig |
| Abstract Scope |
Realizing the potential of 2D materials for electronic and quantum applications requires understanding and utilizing the effects of defects, dopants, and impurities, achieved through integrating ab initio methods with experimental validation. We present density functional theory (DFT) calculations to accurately compute formation energies, charge transition levels, and electronic properties of dopants, defects, and complexes in essential 2D semiconductor materials like metal chalcogenides and phosphorene.
Combining DFT results with thermodynamic data, we demonstrate that defect concentrations in current synthesis techniques are still several orders of magnitude from the thermodynamic limit, leaving room for improvement. We illustrate that defects can exhibit structural distortions by Jahn-Teller effects, which alter their electronic properties. We identify dopants that bind with intrinsic defects to form complexes, thereby passivating them and reducing their effectiveness. Comparison of calculated atomic and electronic structures with scanning tunneling microscopy and spectroscopy data enables the identification of actual ground state configurations. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Thin Films and Interfaces |