Effects of Ti doping at the reduced SnO2(110) surface with different oxygen vacancies: A first principles study

Hua Jin; Wei Lin; Ying Zhang; Jia Zhu; Yi Li; Yongfan Zhang; Kaining Ding; Xin Huang; Wenkai Chen

doi:10.1007/s00214-012-1231-x

Effects of Ti doping at the reduced SnO₂(110) surface with different oxygen vacancies: A first principles study

Hua Jin, Wei Lin, Ying Zhang, Jia Zhu, Yi Li, Yongfan Zhang, Kaining Ding, Xin Huang, Wenkai Chen

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

A series of Ti-doped SnO₂(110) surfaces with different oxygen vacancies have been investigated by means of first principles DFT calculations combined with a slab model. Three kinds of defective SnO₂(110) surfaces are considered, including the formations of bridging oxygen (O_b) vacancy, in-plane oxygen (O_i) vacancy, and the coexistence of O_b and O_i vacancies. Our results indicate that Ti dopant prefers the fivefold-coordinated Sn site on the top layer for the surface with O_b or O_i vacancy, while the replacement of sublayer Sn atom becomes the most energetically favorable structure if the O_b and O_i vacancies are presented simultaneously. Based on analyzing the band structure of the most stable configuration, the presence of Ti leads to the variation of the band gap state, which is different for three defective SnO₂(110) surfaces. For the surface with O_b or O_i vacancy, the component of the defect state is modified, and the reaction activity of the corresponding surface is enhanced. Hence, the sensing performance of SnO₂ may be improved after introducing Ti dopant. However, for the third kind of reduced surface with the coexistence of O_b and O_i vacancies, the sublayer doping has little influence on the defect state, and only in this case, the Ti doping state partly appears in the band gap of SnO₂(110) surface.

Original language	English (US)
Article number	1231
Pages (from-to)	1-13
Number of pages	13
Journal	Theoretical Chemistry Accounts
Volume	131
Issue number	6
DOIs	https://doi.org/10.1007/s00214-012-1231-x
State	Published - Jun 2012
Externally published	Yes

Bibliographical note

Funding Information:
This work was supported by National Natural Science Foundations of China (grant nos. 21073035, 21071031, 90922022, and 21171039). Y. Z. and W. C. also would like to thank the programs for New Century Excellent Talents in University of Fujian Province (grant nos. HX2006-97, HX2006-103). We are grateful for the generous allocation of computer time on the high-performance computer center of Fujian Province.

Keywords

Band structure
Defect state
Density functional theory
Doping
Tin dioxide

Publisher link

10.1007/s00214-012-1231-x

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@article{ae5f7f2ed05641c38889d6490af689ca,

title = "Effects of Ti doping at the reduced SnO2(110) surface with different oxygen vacancies: A first principles study",

abstract = "A series of Ti-doped SnO2(110) surfaces with different oxygen vacancies have been investigated by means of first principles DFT calculations combined with a slab model. Three kinds of defective SnO2(110) surfaces are considered, including the formations of bridging oxygen (Ob) vacancy, in-plane oxygen (Oi) vacancy, and the coexistence of Ob and Oi vacancies. Our results indicate that Ti dopant prefers the fivefold-coordinated Sn site on the top layer for the surface with Ob or Oi vacancy, while the replacement of sublayer Sn atom becomes the most energetically favorable structure if the Ob and Oi vacancies are presented simultaneously. Based on analyzing the band structure of the most stable configuration, the presence of Ti leads to the variation of the band gap state, which is different for three defective SnO2(110) surfaces. For the surface with Ob or Oi vacancy, the component of the defect state is modified, and the reaction activity of the corresponding surface is enhanced. Hence, the sensing performance of SnO2 may be improved after introducing Ti dopant. However, for the third kind of reduced surface with the coexistence of Ob and Oi vacancies, the sublayer doping has little influence on the defect state, and only in this case, the Ti doping state partly appears in the band gap of SnO2(110) surface.",

keywords = "Band structure, Defect state, Density functional theory, Doping, Tin dioxide",

author = "Hua Jin and Wei Lin and Ying Zhang and Jia Zhu and Yi Li and Yongfan Zhang and Kaining Ding and Xin Huang and Wenkai Chen",

note = "Funding Information: This work was supported by National Natural Science Foundations of China (grant nos. 21073035, 21071031, 90922022, and 21171039). Y. Z. and W. C. also would like to thank the programs for New Century Excellent Talents in University of Fujian Province (grant nos. HX2006-97, HX2006-103). We are grateful for the generous allocation of computer time on the high-performance computer center of Fujian Province.",

year = "2012",

month = jun,

doi = "10.1007/s00214-012-1231-x",

language = "English (US)",

volume = "131",

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journal = "Theoretical Chemistry Accounts",

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TY - JOUR

T1 - Effects of Ti doping at the reduced SnO2(110) surface with different oxygen vacancies

T2 - A first principles study

AU - Jin, Hua

AU - Lin, Wei

AU - Zhang, Ying

AU - Zhu, Jia

AU - Li, Yi

AU - Zhang, Yongfan

AU - Ding, Kaining

AU - Huang, Xin

AU - Chen, Wenkai

N1 - Funding Information: This work was supported by National Natural Science Foundations of China (grant nos. 21073035, 21071031, 90922022, and 21171039). Y. Z. and W. C. also would like to thank the programs for New Century Excellent Talents in University of Fujian Province (grant nos. HX2006-97, HX2006-103). We are grateful for the generous allocation of computer time on the high-performance computer center of Fujian Province.

PY - 2012/6

Y1 - 2012/6

N2 - A series of Ti-doped SnO2(110) surfaces with different oxygen vacancies have been investigated by means of first principles DFT calculations combined with a slab model. Three kinds of defective SnO2(110) surfaces are considered, including the formations of bridging oxygen (Ob) vacancy, in-plane oxygen (Oi) vacancy, and the coexistence of Ob and Oi vacancies. Our results indicate that Ti dopant prefers the fivefold-coordinated Sn site on the top layer for the surface with Ob or Oi vacancy, while the replacement of sublayer Sn atom becomes the most energetically favorable structure if the Ob and Oi vacancies are presented simultaneously. Based on analyzing the band structure of the most stable configuration, the presence of Ti leads to the variation of the band gap state, which is different for three defective SnO2(110) surfaces. For the surface with Ob or Oi vacancy, the component of the defect state is modified, and the reaction activity of the corresponding surface is enhanced. Hence, the sensing performance of SnO2 may be improved after introducing Ti dopant. However, for the third kind of reduced surface with the coexistence of Ob and Oi vacancies, the sublayer doping has little influence on the defect state, and only in this case, the Ti doping state partly appears in the band gap of SnO2(110) surface.

AB - A series of Ti-doped SnO2(110) surfaces with different oxygen vacancies have been investigated by means of first principles DFT calculations combined with a slab model. Three kinds of defective SnO2(110) surfaces are considered, including the formations of bridging oxygen (Ob) vacancy, in-plane oxygen (Oi) vacancy, and the coexistence of Ob and Oi vacancies. Our results indicate that Ti dopant prefers the fivefold-coordinated Sn site on the top layer for the surface with Ob or Oi vacancy, while the replacement of sublayer Sn atom becomes the most energetically favorable structure if the Ob and Oi vacancies are presented simultaneously. Based on analyzing the band structure of the most stable configuration, the presence of Ti leads to the variation of the band gap state, which is different for three defective SnO2(110) surfaces. For the surface with Ob or Oi vacancy, the component of the defect state is modified, and the reaction activity of the corresponding surface is enhanced. Hence, the sensing performance of SnO2 may be improved after introducing Ti dopant. However, for the third kind of reduced surface with the coexistence of Ob and Oi vacancies, the sublayer doping has little influence on the defect state, and only in this case, the Ti doping state partly appears in the band gap of SnO2(110) surface.

KW - Band structure

KW - Defect state

KW - Density functional theory

KW - Doping

KW - Tin dioxide

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