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Using DFTB to Model Photocatalytic Anatase–Rutile TiO(2) Nanocrystalline Interfaces and Their Band Alignment

[Image: see text] Band alignment effects of anatase and rutile nanocrystals in TiO(2) 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 geomet...

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Detalles Bibliográficos
Autores principales:	Gupta, Verena Kristin, Aradi, Bálint, Kweon, Kyoung, Keilbart, Nathan, Goldman, Nir, Frauenheim, Thomas, Kullgren, Jolla
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8389536/ https://www.ncbi.nlm.nih.gov/pubmed/34231365 http://dx.doi.org/10.1021/acs.jctc.1c00399

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