Publications

Bismuth vanadate (BiVO₄) is a promising photoanode material for solar water splitting. However, its poor charge transport efficiency remains a bottleneck. In this work, we perform comprehensive density functional theory (DFT) calculations to investigate small polaron formation in monoclinic, tetragonal, and orthorhombic phases of BiVO₄. We find that electron polarons are energetically favorable in all phases, with binding energies ranging from 0.3 to 0.5 eV. Our results provide theoretical guidance for optimizing carrier mobility via strain engineering and doping.

Ceria (CeO₂) is widely used in catalysis due to its remarkable oxygen storage capacity (OSC). This study employs DFT+U calculations to elucidate the dynamics of small polarons associated with oxygen vacancies. We reveal a strong coupling between lattice vibrations and electronic localization, which significantly affects the surface reactivity.