| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Algorithm Development in Materials Science and Engineering
|
| Presentation Title |
Comparison of Correction Schemes for Charged Point Defects in 2D Materials |
| Author(s) |
Preston Allen Vargas, Anne Marie Tan, Biswas Rijal, Richard Hennig |
| On-Site Speaker (Planned) |
Preston Allen Vargas |
| Abstract Scope |
The growing interest in the band engineering of 2D materials using charged defects raises the need for accurate and efficient methods for modeling these systems. A compensating jellium background charge is often employed when modeling charged defects within plane-wave density functional theory, causing the defect formation energy to diverge with vacuum spacing. Freysoldt and Neugebauer developed a method to remove the energy contributions due to incorrect electrostatic boundary conditions using a surrogate model. An alternative approach by Wu, Zhang, and Pantelides models charged defects as excited neutral defects, avoiding jellium altogether. We compare and benchmark both methods by applying them to the well-studied 2D material MoS2. We quantify the effect of supercell size and choice of modeling parameters on each method's accuracy and computational efficiency and discuss the circumstances under which each approach may be suitable for accurate calculations of charged defects in 2D materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |