| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Sciences
|
| Presentation Title |
Optical response of charged defects in wide-bandgap ThO2 with GW correction. |
| Author(s) |
Himani Mishra, Shuxiang Zhou, Linu Malakkal, Amey Rajendra Khanolkar, David Hurley, Marat Khafizov |
| On-Site Speaker (Planned) |
Himani Mishra |
| Abstract Scope |
Experiments suggest that ThO2 is an optical insulator and the introduction of charged defects results in emergence of new optical peaks in the visible region of the electromagnetic spectrum. Using a fully ab-initio methodology, we demonstrate how charged defects effect opto-electronic properties of ThO2. A coupled electron-hole Bethe-Salpeter equation (BSE) with quasi-particle correction from G0W0 approximation was solved revealing the optical signatures for both intrinsic and extrinsic defects. Our G0W0 calculations reveal that oxygen vacancy at concentration of 1.6 at% reduces the bandgap from 6.6 eV for pristine ThO2 to 1.06 eV. Similarly, extrinsic Zr doping reduces the bandgap to 3.97 eV. Consequently, the optical response changes, showing emergence of new peaks at 1.0 eV in the presence of oxygen vacancies and 4.24 eV in the case of Zr doped ThO2. This comprehensive study of the excited state physics provides valuable insights in to defect physics within ThO2. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Computational Materials Science & Engineering, Electronic Materials |