| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties & Applications
|
| Presentation Title |
Energetics and Electronic Properties of Dopants and Defect Complexes in 2D Transition Metal Dichalcogenides from First-principles |
| Author(s) |
Anne Marie Z. Tan, Christoph Freysoldt, Richard G Hennig |
| On-Site Speaker (Planned) |
Richard G Hennig |
| Abstract Scope |
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDCs) have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. A detailed understanding of how defects, dopants, and impurities control the electronic and optical properties of 2D TMDCs is necessary to fully realize their potential for these applications. We perform density functional theory calculations to accurately compute formation energies, charge transition levels, and electronic properties of dopants, defects, and complexes in a range of technologically important TMDCs. We utilize a correction scheme to ensure the appropriate electrostatic boundary conditions for charged defects in 2D materials and investigate the dependence of computed defect properties on different levels of theory, including spin-orbit coupling where required. We identify dopants which can bind with intrinsic defects to form complexes, passivating the dopants, thus rendering them less effective. We also demonstrate how theoretical predictions can help inform the interpretation of experimental results. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Electronic Materials |