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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Detalles Bibliográficos
Autores principales: Kim, Won June, Han, Myung Hoon, Lebègue, Sébastien, Lee, Eok Kyun, Kim, Hyungjun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6374343/
https://www.ncbi.nlm.nih.gov/pubmed/30792978
http://dx.doi.org/10.3389/fchem.2019.00047

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