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First-principle study on the effects of electric field and anisotropic oxygen vacancy on dielectric properties of rutile titanium dioxide

Published online by Cambridge University Press:  07 November 2014

Lei Li ,
Changfu Xia ,
Wenshi Li ,
Aimin Ji ,
Ziou Wang ,
Canyan Zhu ,
Lijun Zhang ,
Jianfeng Yang  and
Lingfeng Mao
Lei Li
Affiliation:
School of Electronics and Information Engineering, Soochow University, Suzhou 215021, P.R. China
Changfu Xia
Affiliation:
The 26th Institute of China Electronics Technology Group Corporation, Chongqing 400060, P.R. China
Wenshi Li
Affiliation:
School of Electronics and Information Engineering, Soochow University, Suzhou 215021, P.R. China
Aimin Ji
Affiliation:
Institute of Intelligent Structure and System, School of Urban Rail Transportation, Soochow University, Suzhou 215006, P.R. China
Ziou Wang
Affiliation:
School of Electronics and Information Engineering, Soochow University, Suzhou 215021, P.R. China
Canyan Zhu
Affiliation:
Institute of Intelligent Structure and System, School of Urban Rail Transportation, Soochow University, Suzhou 215006, P.R. China
Lijun Zhang
Affiliation:
Institute of Intelligent Structure and System, School of Urban Rail Transportation, Soochow University, Suzhou 215006, P.R. China
Jianfeng Yang
Affiliation:
School of Electronics and Information Engineering, Soochow University, Suzhou 215021, P.R. China
Lingfeng Mao*
Affiliation:
Institute of Intelligent Structure and System, School of Urban Rail Transportation, Soochow University, Suzhou 215006, P.R. China
*
ae-mail: mail lingfeng@aliyun.com
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Abstract

First principles studies about the influence of electric field and anisotropic oxygen vacancy on the dielectric properties of rutile titanium dioxide (TiO2) are investigated. These results demonstrate that dielectric properties of perfect TiO2 presents dependent on the low electric field that less than 5.2 MV/cm. As a comparison, the dielectric properties of defected TiO2 in (1 1 0) plane and [1 1 0] direction show more sensitive to high electric field. Further more, considering the different positions of oxygen vacancy, the oxygen vacancy locates in (1 1 0) plane of defected TiO2 appears more active to high electric field than it does in [1 1 0] direction. The effect of electric field and oxygen vacancy induce the distorted supercell structure and broken bond between the nearer oxygen atoms and titanium atoms. Moreover, the oxygen vacancy locates in (1 1 0) plane of defected TiO2 can create more potential broken bond. These results account for the difference of dielectric properties in perfect TiO2 and defected TiO2.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 68 , Issue 1 , October 2014 , 10104
Copyright
© EDP Sciences, 2014

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