NDLI: First-principles study of the electronic structure of nonmetal-doped anatase TiO$

Content Provider	Springer Nature Link
Author	Ma, Jing Zhou, Jian Ping Wang, Yuan Wang, Jing Zhou Chen, Xiao Ming
Copyright Year	2016
Abstract	In this paper, we present a detailed study of the structure, defect formation energy, and electronic and magnetic properties of nonmetal-doped TiO$_{2}$ by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation (GGA). The formation energy reduces with increasing electronegativity of the dopant. After doping with nonmetal elements, some band gaps of the doped-TiO$_{2}$ become narrow, and others become wide, in which impurity states appear in the band gap. The relative positions of the impurity states are much different, mainly caused by the different electronegativities of the nonmetal elements F, O, B, C and N. When H is added to achieve a charge balance, the impurity states approach the valence band maximum, because the electronegativity difference among the nonmetal elements is decreased. Therefore, nonmetal and H codoping is an effective way to improve the visible-light catalytic activity of anatase TiO$_{2}$. In addition, N-doping and C-doping can cause spin polarization of the TiO$_{2}$ electronic structure and form 1.0 μ $_{ B }$ and 2.0 μ $_{ B }$ magnetic moment, respectively.
Starting Page	409
Ending Page	414
Page Count	6
File Format	PDF
ISSN	03744884
Journal	Journal of the Korean Physical Society
Volume Number	68
Issue Number	3
e-ISSN	19768524
Language	English
Publisher	The Korean Physical Society
Publisher Date	2016-02-24
Publisher Place	Seoul
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Electronic structure Theoretical, Mathematical and Computational Physics First-principles Nonmetal-doped Anatase TiO$_{2}$ Physics Particle and Nuclear Physics
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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