Local defects in semiconductors have garnered significant attention due to their critical influence on material performance across various applications. However, experimentally probing the microscopic structures and electronic properties of these defects remains challenging, requiring synergy with precise theoretical models. This talk presents recent studies that employ first-principles calculations combined with advanced sampling methods to simulate defect properties under finite temperature and environmental conditions. This approach demonstrates its effectiveness through examples that predict experimental spectra, elucidate the origins of photoluminescence, and enhance photocatalytic reactivity, such as in H₂O₂ production and methylene blue degradation. These insights offer valuable theoretical guidance for defect engineering in the design of novel photoluminescent and photocatalytic systems, highlighting their broad potential applications.
Laboratory for Materials Simulations (LMS)