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arXiv · 2104.07740

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

Verena Kristin Gupta·Bálint Aradi·Kyoung Kweon·Nathan Keilbart·Nir Goldman·Thomas Frauenheim·Jolla Kullgren
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Abstract

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 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. In order 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. Applying this set we found a quantitative influence of the interface structure on the band alignment.

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Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon, Nathan Keilbart, Nir Goldman, Thomas Frauenheim, Jolla Kullgren. 2021-04-15. Using DFTB to Model Photocatalytic Anatase-Rutile TiO$_2$ Nanocrystalline Interfaces and their Band Alignment. https://arxiv.org/abs/2104.07740

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