| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Surface Engineering VI
|
| Presentation Title |
Solvent-facing Charged Defect Screening and Compensation Through An Implicit Solvation Model |
| Author(s) |
Preston Allen Vargas, Eric Fonseca, Richard G Hennig |
| On-Site Speaker (Planned) |
Eric Fonseca |
| Abstract Scope |
An implicit solvation model within VASP (VASPsol) can simulate charged surface point defects in the presence of a solvent with electrolyte. Introducing the implicit solvent screens local charges and electrostatically isolates the point defect. Moreover, the electrolyte will explicitly and locally compensate for the net charge. The change in Fermi energy due to the solvent and electrolyte may change the preferred charge state of nearby point defects. Thus, a proper choice of solid and solution may create an environment conducive to creating many point defects with the same charge states. As such, defect engineering may be performed more effectively in the presence of solvents and electrolytes. The solvent and electrolyte effects on charged point defects are examined on a Si (111) surface, a MoS<sub>2</sub> monolayer, and the chabazite zeolite structure to demonstrate changes in total formation energy and preferred charge state. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Environmental Effects |