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- Title
First-principles study on defected titanium dioxide with the Zr substitution for improved reliability of the conduction path.
- Authors
Lei Li; Wenshi Li; Aimin Ji; Ziou Wang; Canyan Zhu; Lijun Zhang; Jianfeng Yang; Ling-Feng Mao
- Abstract
The improved reliability of the conduction path as the Zr substitution doping in the rutile TiO2 are investigated on the first-principle calculations. The conduction path is easily produced by ordering of double oxygen vacancies in the TiO2/TiO2-x structure rather than in the TiO2-x/TiO2 structure. In the TiO2-x/TiO2 structure, the conduction path is ruptured in the middle under the external electric fields of 20.8 MV/cm. It originates from the internal electric fields strengthened in the middle of the conduction path. The Zr substitutions for the Ti atoms, at the interface of the TiO2-x/TiO2 structure or the TiO2/TiO2-x structure, improve the reliability of the conduction path. In contrast, the doping of Cu substitutions for the Ti atoms at the same regions presents less much to be desired. The phenomenon is attributed to the Zr substitutions impel the larger probability of the electrons to occupy the middle region between the Ti atoms.
- Subjects
ZIRCONIUM; TITANIUM oxides; SUBSTITUTION reactions; DOPING agents (Chemistry); ELECTRIC fields
- Publication
European Physical Journal - Applied Physics, 2015, Vol 70, Issue 1, p10103-p1
- ISSN
1286-0042
- Publication type
Article
- DOI
10.1051/epjap/2015150010