Abstract
Perovskites have transformed the fields of photovoltaics and catalysis with their exceptional optoelectronic properties, tunable band structures, and cost-effective fabrication. Their versatility in applications ranging from solar cells to photocatalysis makes them a crucial material for advancing sustainable energy solutions and addressing global energy challenges. However, challenges related to their stability and efficiency must be overcome to fully realize their potential. In this thesis, we employ density functional theory (DFT) calculations to investigate two key aspects of perovskite materials: the behavior of photo-generated electrons and holes, and the structural factors influencing the power conversion efficiency (PCE) of perovskite solar cells (PSCs), aiming to achieve a deeper atomic-level understanding of these materials.Thesis is embargoed until 31 December 2030.
| Date of Award | Dec 2025 |
|---|---|
| Original language | English |
| Awarding Institution |
|
| Sponsors | Chinese Scholarship Council (CSC) |
| Supervisor | Peijun Hu (Supervisor) & Meilan Huang (Supervisor) |
Keywords
- DFT
- photocatalysis
- perovskite
- HER
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