期刊
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
卷 42, 期 -, 页码 138-141出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.mssp.2015.09.003
关键词
TiO2 nanotube; Atomic structure; Electronic structure; Hybrid HF-DFT B3LYP calculations
类别
资金
- Alexander von Humboldt Foundation
- Latvian National Research Program IMIS2
- Latvian National Research Program LATENERGI
TiO2 (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. (C) 2015 Elsevier Ltd. All rights reserved.
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