| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Structural Distortions and Optoelectronic Properties of Charged Point Defects and Dopants in 2D Materials |
| Author(s) |
Richard G. Hennig, Preston Allen Vargas, Anne Marie Z. Tan, Biswas Rijal, Christoph Freysoldt, Bruno Schuler, Joshua A. Robinson |
| On-Site Speaker (Planned) |
Richard G. Hennig |
| Abstract Scope |
Realizing the potential of 2D materials for electronic and quantum applications requires understanding the effects of defects, dopants, and impurities on their optoelectronic properties. We perform density functional theory calculations to accurately compute formation energies, charge transition levels, and electronic properties of dopants, defects, and complexes in technologically significant 2D semiconductor materials, e.g., metal di- and monochalcogenides and phosphorene. We find that some defects exhibit structural distortions, e.g., Jahn-Teller, altering their electronic properties. We also identify dopants that bind with intrinsic defects to form complexes, passivating the dopants and rendering them less effective. Comparing the calculated atomic and electronic structure with scanning tunneling microscopy and spectroscopy data enables the identification of the actual ground state configurations. For SnS and phosphorene, large atomic relaxations during charge transitions result in significant Stokes shifts, as large as 1 eV, which may provide opportunities for increased efficiency in optoelectronic applications. |
| Proceedings Inclusion? |
Planned: |