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Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications.
- Source :
-
Materials Science in Semiconductor Processing . Feb2016 Part 1, Vol. 42, p138-141. 4p. - Publication Year :
- 2016
-
Abstract
- TiO 2 (titania) is one of the promising materials for photocatalytic applications. In this paper we report on recently obtained theoretical results for N and S doped, as well as N+S co-doped 6-layer (101) anatase nanotube (NT). First principles calculations in our study have been performed using a modified B3LYP hybrid exchange-correlation functional within density functional theory (DFT). Here we discuss the energy of defect formation mechanism and electronic band structure for nanotubes under study. We also report on influence of dopant concentration on the NT's band structure and discuss the defect–defect interactions. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 13698001
- Volume :
- 42
- Database :
- Academic Search Index
- Journal :
- Materials Science in Semiconductor Processing
- Publication Type :
- Academic Journal
- Accession number :
- 111487925
- Full Text :
- https://doi.org/10.1016/j.mssp.2015.09.003