Investigating Polaron Formation in Anatase and Brookite TiO
Journal
ACS omega
ISSN: 2470-1343
Titre abrégé: ACS Omega
Pays: United States
ID NLM: 101691658
Informations de publication
Date de publication:
31 May 2019
31 May 2019
Historique:
received:
10
03
2019
accepted:
24
04
2019
entrez:
29
8
2019
pubmed:
29
8
2019
medline:
29
8
2019
Statut:
epublish
Résumé
Anatase and brookite are robust materials with enhanced photocatalytic properties. In this study, we used density functional theory (DFT) with a hybrid functional and the Hubbard on-site potential methods to determine electron- and hole-polaron geometries for anatase and brookite and their energetics. Localized electron and hole polarons were predicted not to form in anatase using DFT with hybrid functionals. In contrast, brookite formed both electron and hole polarons. The brookite electron-polaronic solution exhibits coexisting localized and delocalized states, with hole polarons mainly dispersed on two-coordinated oxygen ions. Hubbard on-site potential testing over the wide 4.0-10 eV range revealed that brookite polarons are formed at
Identifiants
pubmed: 31459895
doi: 10.1021/acsomega.9b00443
pmc: PMC6648264
doi:
Types de publication
Journal Article
Langues
eng
Pagination
8056-8064Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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