About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
First Principle Studies of Charged Point Defect in Phosphorene |
Author(s) |
Biswas Rijal, Anne Marie Z Tan, Christoph Freysoldt, Richard G Hennig |
On-Site Speaker (Planned) |
Biswas Rijal |
Abstract Scope |
Vacancies, adatoms, dopants, and interstitials change the electronic and optical properties of materials. These defects can be charge neutral; however, some defects can have a net charge or change their charge state. The computational modeling of the formation and combination of charged defects enables us to study the doping of materials in the newly discovered family of two-dimensional materials for use in devices such as solar cells, light-emitting diodes, or transistors. However, the theoretical study of charged defects presents challenges and introduces electrostatics artifacts. In this study, we calculate the formation energies of charged point defects in phosphorene and determine their charge transition levels using a correction method based on a surrogate model for the electrostatics. The results guide the selection of possible dopants in phosphorene. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Electronic Materials, Nanotechnology |