| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials Science for Global Development -- Health, Energy, and Environment: An SMD Symposium in Honor of Wole Soboyejo
|
| Presentation Title |
Computational Study of the Bulk, Surface, and Interfacial Properties of BaZrS3 for Photovoltaic Applications |
| Author(s) |
Henry Igwebuike Eya, Nelson Yaw Dzade |
| On-Site Speaker (Planned) |
Henry Igwebuike Eya |
| Abstract Scope |
In the last decade, perovskites have attracted remarkable attention as substitutes for silicon in the solar industry to achieve more efficient and cost-effective solar cells. However, the conventional hybrid organic–inorganic halide perovskites are highly unstable and toxic. Recently, chalcogenide perovskites (CPs) have emerged as promising candidates to overcome these challenges. Herein, we employed DFT calculations to characterize the bulk, surface, and interfacial properties of BaZrS3, one of the most promising members of the CP family. We found that BaZrS3 possesses excellent structural and optoelectronic properties. Analysis of the low-Miller-index surfaces of BaZrS3 revealed that the (010), (100), and (111) surfaces are the most stable. Also, CuI and CdS, as charge-transport layers, form type-II band alignment with the (111) surface. We further investigated the adsorption chemistry of O2 and H2O on the most stable surfaces and found that O2 and H2O have minimal effects on the electronic properties of BaZrS3. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Computational Materials Science & Engineering, Thin Films and Interfaces |