About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Emerging Materials
|
Presentation Title |
First-principles Investigation of Dopants, Defects, and Defect Complexes in 2D Transition Metal Dichalcogenides |
Author(s) |
Anne Marie Z. Tan, Christoph Freysoldt, Richard Hennig |
On-Site Speaker (Planned) |
Anne Marie Z. Tan |
Abstract Scope |
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDCs) have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. Understanding the effect of impurities, defects, and dopants on their electronic properties is crucial for the selection of materials and choice of suitable synthesis and processing conditions. We perform density functional theory calculations to accurately compute formation energies and charge transition levels associated with dopants, defects, and defect complexes in technologically relevant TMDCs such as MoS2 and WSe2. We utilize a correction scheme developed by Freysoldt and Neugebauer to ensure the appropriate electrostatic boundary conditions for charged defects in 2D materials. We identify dopants which can form defect complexes with intrinsic defects such as vacancies, acting as compensating defects and modifying the electronic properties of the individual defects. By analyzing the defect electronic structures, we predict that phenomena such as Jahn-Teller distortions help stabilize defects in particular charge states. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |