First-principles study of the influences of oxygen defects upon the electronic properties of Nb-doped TiO2 by GGA + U methods

doi:10.1088/1674-1056/23/5/057101

中国物理B ›› 2014, Vol. 23 ›› Issue (5): 57101-057101.doi: 10.1088/1674-1056/23/5/057101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First-principles study of the influences of oxygen defects upon the electronic properties of Nb-doped TiO₂ by GGA + U methods

宋晨路, 杨振辉, 苏婷, 王慷慨, 王菊, 刘涌, 韩高荣

State Key Laboratory of Silicon Materials and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China

收稿日期:2013-10-22 修回日期:2013-12-15 出版日期:2014-05-15 发布日期:2014-05-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51002135 and 51172200) and the Fundamental Research Funds for the Central Universities of Ministry of Education of China (Grant No. 2013QNA4011).

First-principles study of the influences of oxygen defects upon the electronic properties of Nb-doped TiO₂ by GGA + U methods

Song Chen-Lu (宋晨路), Yang Zhen-Hui (杨振辉), Su Ting (苏婷), Wang Kang-Kai (王慷慨), Wang Ju (王菊), Liu Yong (刘涌), Han Gao-Rong (韩高荣)

State Key Laboratory of Silicon Materials and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China

Received:2013-10-22 Revised:2013-12-15 Online:2014-05-15 Published:2014-05-15
Contact: Liu Yong E-mail:liuyong.mse@zju.edu.cn
About author:71.15.-m; 71.15.Mb; 81.05.-t
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51002135 and 51172200) and the Fundamental Research Funds for the Central Universities of Ministry of Education of China (Grant No. 2013QNA4011).

摘要/Abstract

摘要： The influence of oxygen defects upon the electronic properties of Nb-doped TiO₂ has been studied by using the general gradient approximation (GGA)+U method. Four independent models (i.e., an undoped anatase cell, an anatase cell with a Nb dopant at Ti site (Nb_Ti), an anatase cell with a Nb-dopant and an oxygen vacancy (Nb_Ti+V_O), and an anatase cell with a Nb-dopant and an interstitial oxygen (Nb_Ti+O_i)) were considered. The density of states, effective mass, Bader charge, charge density, and electron localization function were calculated. The results show that in the Nb_Ti+V_O cell both e_g and t_2g levels of Ti 3d orbits make contributions to the electronic conductivity, and the oxygen vacancies (V_O) collaborate with Nb-dopants to favor the high electrical conductivity by inducing the Nb-dopants to release more excess charges. In Nb_Ti+O_i, an unoccupied impurity level appears in the band gap, which served as an acceptor level and suppressed the electronic conductivity. The results qualitatively coincide with experimental results and possibly provide insights into the preparation of TCOs with desirable conductivity.

关键词: TiO₂, oxygen defects, excess charges, GGA+U method

Abstract: The influence of oxygen defects upon the electronic properties of Nb-doped TiO₂ has been studied by using the general gradient approximation (GGA)+U method. Four independent models (i.e., an undoped anatase cell, an anatase cell with a Nb dopant at Ti site (Nb_Ti), an anatase cell with a Nb-dopant and an oxygen vacancy (Nb_Ti+V_O), and an anatase cell with a Nb-dopant and an interstitial oxygen (Nb_Ti+O_i)) were considered. The density of states, effective mass, Bader charge, charge density, and electron localization function were calculated. The results show that in the Nb_Ti+V_O cell both e_g and t_2g levels of Ti 3d orbits make contributions to the electronic conductivity, and the oxygen vacancies (V_O) collaborate with Nb-dopants to favor the high electrical conductivity by inducing the Nb-dopants to release more excess charges. In Nb_Ti+O_i, an unoccupied impurity level appears in the band gap, which served as an acceptor level and suppressed the electronic conductivity. The results qualitatively coincide with experimental results and possibly provide insights into the preparation of TCOs with desirable conductivity.

Key words: TiO₂, oxygen defects, excess charges, GGA+U method

中图分类号: (Methods of electronic structure calculations)

71.15.-m

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 81.05.-t (Specific materials: fabrication, treatment, testing, and analysis)

宋晨路, 杨振辉, 苏婷, 王慷慨, 王菊, 刘涌, 韩高荣. First-principles study of the influences of oxygen defects upon the electronic properties of Nb-doped TiO₂ by GGA + U methods[J]. 中国物理B, 2014, 23(5): 57101-057101.

Song Chen-Lu (宋晨路), Yang Zhen-Hui (杨振辉), Su Ting (苏婷), Wang Kang-Kai (王慷慨), Wang Ju (王菊), Liu Yong (刘涌), Han Gao-Rong (韩高荣). First-principles study of the influences of oxygen defects upon the electronic properties of Nb-doped TiO₂ by GGA + U methods[J]. Chin. Phys. B, 2014, 23(5): 57101-057101.

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First-principles study of the influences of oxygen defects upon the electronic properties of Nb-doped TiO₂ by GGA + U methods

First-principles study of the influences of oxygen defects upon the electronic properties of Nb-doped TiO₂ by GGA + U methods

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