Using DFTB to Model Photocatalytic Anatase–Rutile TiO2 Nanocrystalline Interfaces and Their Band Alignment

Authors: Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon, Nathan Keilbart, Nir Goldman, Thomas Frauenheim, and Jolla Kullgren

Band alignments between Rutile and AnataseBand alignment effects of anatase and rutile nanocrystals in TiO2 powders lead to electron–hole separation, increasing the photocatalytic efficiency of these powders. While size effects and types of possible alignments have been extensively studied, the effect of interface geometries of bonded nanocrystal structures on the alignment is poorly understood. To allow conclusive studies of a vast variety of bonded systems in different orientations, we have developed a new density functional tight-binding parameter set to properly describe quantum confinement in nanocrystals. By applying this set, we found a quantitative influence of the interface structure on the band alignment.

J. Chem. Theory Comput. 2021, 17, 8, 5239–5247

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