Using DFTB to Model Photocatalytic Anatase-Rutile TiO₂ Nanocrystalline Interfaces and their Band Alignment

2021/04/15 by Verena Kristin Gupta, Gupta, Verena Kristin, Bálint Aradi +11
Energy · Engineering · Materials Science · #Advanced Photocatalysis Techniques #Chalcogenide Semiconductor Thin Films #Copper-based nanomaterials and applications #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Dots Synthesis And Properties

paper · pdf · doi:10.48550/arxiv.2104.07740

openalex publication_date 2021/04/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Band alignment effects of anatase and rutile nanocrystals in TiO₂ 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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