Eur. Phys. J. Appl. Phys.
Volume 70, Number 1, April 2015
|Number of page(s)||7|
|Section||Semiconductors and Devices|
|Published online||21 April 2015|
First-principles study on defected titanium dioxide with the Zr substitution for improved reliability of the conduction path
Institute of Intelligent Structure and System, School of Electronics & Information Engineering, Soochow University, Suzhou
215006, P.R. China
2 Institute of Intelligent Structure and System, Soochow University, Suzhou 215006, P.R. China
a e-mail: firstname.lastname@example.org
Revised: 24 March 2015
Accepted: 27 March 2015
Published online: 21 April 2015
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.
© EDP Sciences, 2015
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