Using DFTB to Model Photocatalytic Anatase-Rutile TiO${}_2$ Nanocrystalline Interfaces and their Band Alignment

Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon +4

Band alignment effects of anatase and rutile nanocrystals in TiO${}_2$ powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While…