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Band alignment effects of anatase and rutile nanocrystals in TiO$_2$ powderslead to an electron hole separation, increasing the photo catalytic efficiencyof these powders. While size effects and types of possible alignments have beenextensively studied, the effect of interface geometries of bonded nanocrystalstructures on the alignment is poorly understood. In order to allow conclusivestudies of a vast variety of bonded systems in different orientations, we havedeveloped a new density functional tight binding parameter set to properlydescribe quantum confinement in nanocrystals. Applying this set we found aquantitative influence of the interface structure on the band alignment.

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