| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials: Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Modeling of Optoelectronic Properties of Charged Defects, Dopants, and Complexes in 2D Materials |
| Author(s) |
Richard G. Hennig, Anne Marie Tan, Biswas Rijal, Christoph Freysoldt |
| 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 electronic and optical properties. We perform density functional theory (DFT) calculations to accurately compute formation energies, charge transition levels, and electronic properties of dopants, defects, and complexes in the technologically significant 2D semiconductor materials focusing on the metal chalcogenides MoS2, WSe2, SnS, and phosphorene. We utilize a correction scheme to ensure appropriate electrostatic boundary conditions for charged defects in 2D materials. Some defects induce structural distortions, e.g., Jahn-Teller and other lattice reconstructions, altering electronic properties. We identify dopants that bind with intrinsic defects to form complexes, passivating the dopants and rendering them less effective. 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: |
| Keywords |
Extraction and Processing, Modeling and Simulation, Thin Films and Interfaces |