Back to Search
Start Over
Electronic structures of rutile (011)(2 x 1) surfaces: A many-body perturbation theory study.
- Source :
- Journal of Chemical Physics; 2017, Vol. 146 Issue 12, p1-6, 6p, 3 Diagrams, 1 Graph
- Publication Year :
- 2017
-
Abstract
- Using the GW method within many-body perturbation theory, we investigate the electronic properties of the rutile (011) surfaces with different reconstruction patterns. We find that keeping the Ti:O ratio on the reconstructed surface to 1:2 enlarges the bandgap of the rutile (011) surface to ca. 4.0 eV. Increasing the content of O atoms in the surface can turn rutile into a semi-metal. For some surfaces, it is important to apply self-consistent GW calculation to get the correct charge distributions for the frontier orbitals, which are relevant to the photocatalytic behavior of TiO<subscript>2</subscript>. [ABSTRACT FROM AUTHOR]
- Subjects :
- PERTURBATION theory
APPROXIMATION theory
RUTILE
OXIDE minerals
PHOTOCATALYSIS
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 146
- Issue :
- 12
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 122027349
- Full Text :
- https://doi.org/10.1063/1.4978793