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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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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author Gupta, Verena Kristin
Aradi, Bálint
Kweon, Kyoung
Keilbart, Nathan
Goldman, Nir
Frauenheim, Thomas
Kullgren, Jolla
author_facet Gupta, Verena Kristin
Aradi, Bálint
Kweon, Kyoung
Keilbart, Nathan
Goldman, Nir
Frauenheim, Thomas
Kullgren, Jolla
author_sort Gupta, Verena Kristin
collection PubMed
description [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 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.
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spelling pubmed-83895362021-08-31 Using DFTB to Model Photocatalytic Anatase–Rutile TiO(2) Nanocrystalline Interfaces and Their Band Alignment Gupta, Verena Kristin Aradi, Bálint Kweon, Kyoung Keilbart, Nathan Goldman, Nir Frauenheim, Thomas Kullgren, Jolla J Chem Theory Comput [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 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. American Chemical Society 2021-07-07 2021-08-10 /pmc/articles/PMC8389536/ /pubmed/34231365 http://dx.doi.org/10.1021/acs.jctc.1c00399 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Gupta, Verena Kristin
Aradi, Bálint
Kweon, Kyoung
Keilbart, Nathan
Goldman, Nir
Frauenheim, Thomas
Kullgren, Jolla
Using DFTB to Model Photocatalytic Anatase–Rutile TiO(2) Nanocrystalline Interfaces and Their Band Alignment
title Using DFTB to Model Photocatalytic Anatase–Rutile TiO(2) Nanocrystalline Interfaces and Their Band Alignment
title_full Using DFTB to Model Photocatalytic Anatase–Rutile TiO(2) Nanocrystalline Interfaces and Their Band Alignment
title_fullStr Using DFTB to Model Photocatalytic Anatase–Rutile TiO(2) Nanocrystalline Interfaces and Their Band Alignment
title_full_unstemmed Using DFTB to Model Photocatalytic Anatase–Rutile TiO(2) Nanocrystalline Interfaces and Their Band Alignment
title_short Using DFTB to Model Photocatalytic Anatase–Rutile TiO(2) Nanocrystalline Interfaces and Their Band Alignment
title_sort using dftb to model photocatalytic anatase–rutile tio(2) nanocrystalline interfaces and their band alignment
url 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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