Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

To understand, and thereby rationally optimize photoactive interfaces, it is of great importance to elucidate the electronic structures and band alignments of these interfaces. For the first-principles investigation of these properties, conventional density functional theory (DFT) requires a solutio...

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Bibliographic Details
Main Authors: Won June Kim, Myung Hoon Han, Sébastien Lebègue, Eok Kyun Lee, Hyungjun Kim
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-02-01
Series:Frontiers in Chemistry
Subjects:
photocatalyst
titania
band alignment
self-consistent GGA+U
self-consistent hybrid functional
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00047/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2019.00047/full

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