Hole Polaron Migration in Bulk Phases of TiO₂ Using Hybrid Density Functional Theory

Understanding charge-carrier transport in semiconductors is vital to the improvement of material performance for various applications optoelectronics and photochemistry. Here, we use hybrid density functional theory model small hole polaron anatase, brookite, TiO2-B phases titanium dioxide determine rates site-to-site hopping as well thermal ionization into valance band retrapping. We find that mobility increases order < anatase brookite there are distinct differences character migration each phase. As having fundamental interest, these results have implications TiO2 photocatalysis photoelectrochemistry, which discuss.