Electronic Structure and Optical Properties of NSi-Codoped Anatase TiO 2 Evaluated Using First Principles Calculations
Joint Authors
Lin, Huey-Jiuan
Wu, Hsuan-Chung
Source
International Journal of Photoenergy
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-04-27
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
First principles calculations were used to evaluate the electronic structure and optical properties of N/Si-monodoped and N/Si-codoped TiO2 to further understand their photocatalytic mechanisms.
In accordance with the atomic distance between N and Si dopants, this study considered three N/Si codoping configurations, in which the N dopant had a tendency to bond with the Si dopant.
The calculations showed that the bandgaps of the N/Si codoping models were narrow, in the range 3.01–3.05 eV, redshifting the intrinsic absorption edge.
The Si 3p orbital of N/Si-codoped TiO2 plays a key role in widening the valence band (VB), thereby increasing carrier mobility.
In addition, the N-induced impurity energy level in the forbidden band appears in all three N/Si codoping models, strengthening absorption in the visible region.
The bandgap narrowing, VB widening, and impurity energy levels in the forbidden band are beneficial for improving the photocatalytic activity of N/Si-codoped TiO2.
American Psychological Association (APA)
Lin, Huey-Jiuan& Wu, Hsuan-Chung. 2014. Electronic Structure and Optical Properties of NSi-Codoped Anatase TiO 2 Evaluated Using First Principles Calculations. International Journal of Photoenergy،Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-1036866
Modern Language Association (MLA)
Lin, Huey-Jiuan& Wu, Hsuan-Chung. Electronic Structure and Optical Properties of NSi-Codoped Anatase TiO 2 Evaluated Using First Principles Calculations. International Journal of Photoenergy No. 2014 (2014), pp.1-7.
https://search.emarefa.net/detail/BIM-1036866
American Medical Association (AMA)
Lin, Huey-Jiuan& Wu, Hsuan-Chung. Electronic Structure and Optical Properties of NSi-Codoped Anatase TiO 2 Evaluated Using First Principles Calculations. International Journal of Photoenergy. 2014. Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-1036866
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1036866