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

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.

Keywords: TiO₂ oxygen defects excess charges GGA+U method

Received: 22 October 2013
Revised: 15 December 2013
Accepted manuscript online:

PACS:	71.15.-m	(Methods of electronic structure calculations)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	81.05.-t	(Specific materials: fabrication, treatment, testing, and analysis)

Fund: 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).

Corresponding Authors: Liu Yong
E-mail: liuyong.mse@zju.edu.cn

About author: 71.15.-m; 71.15.Mb; 81.05.-t

Cite this article:

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 2014 Chin. Phys. B 23 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

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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