A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO2

A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO2 Chemical Physics Letters 695 (2018) 8–18 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO a a a,⇑ b,c d a Hao Chen , Xuechao Li , Rundong Wan , Sharon Kao-Walter , Ying Lei , Chongyan Leng Department of Materials Physics and Chemistry, Kunming University of Science & Technology, Yunnan 650093, PR China Dept. of Mech. Eng., Blekinge Institute of Technology, SE 37179 Karlskrona, Sweden Fac. of Mech. & El. Eng., Shanghai Second Polytechnic Univ., 201209 Shanghai, PR China Department of Metallurgical Engineering, Anhui University of Technology, Maanshan, Anhui 243002, PR China ar ti c l e i nf o ab stra ct Article history: To obtain a more efficient (N,S) co-doping scheme, we systematically analyze the geometrical parame- Received 16 November 2017 ters, density of states, charge densities, relative dielectric functions and UV–Vis absorption spectra for In final form 23 January 2018 pure, N/S substitution/interstitial doped and (N,S) substitution/interstitial co-doped TiO by using density Available online 31 January 2018 functional calculations. Compared with (N,S) substitution co-doping, (N,S) interstitial co-doping TiO exhibits a more obvious red-shift of absorption edge, because of the http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemical Physics Letters Elsevier

A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO2

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0009-2614
eISSN
1873-4448
D.O.I.
10.1016/j.cplett.2018.01.044
Publisher site
See Article on Publisher Site

Abstract

Chemical Physics Letters 695 (2018) 8–18 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO a a a,⇑ b,c d a Hao Chen , Xuechao Li , Rundong Wan , Sharon Kao-Walter , Ying Lei , Chongyan Leng Department of Materials Physics and Chemistry, Kunming University of Science & Technology, Yunnan 650093, PR China Dept. of Mech. Eng., Blekinge Institute of Technology, SE 37179 Karlskrona, Sweden Fac. of Mech. & El. Eng., Shanghai Second Polytechnic Univ., 201209 Shanghai, PR China Department of Metallurgical Engineering, Anhui University of Technology, Maanshan, Anhui 243002, PR China ar ti c l e i nf o ab stra ct Article history: To obtain a more efficient (N,S) co-doping scheme, we systematically analyze the geometrical parame- Received 16 November 2017 ters, density of states, charge densities, relative dielectric functions and UV–Vis absorption spectra for In final form 23 January 2018 pure, N/S substitution/interstitial doped and (N,S) substitution/interstitial co-doped TiO by using density Available online 31 January 2018 functional calculations. Compared with (N,S) substitution co-doping, (N,S) interstitial co-doping TiO exhibits a more obvious red-shift of absorption edge, because of the

Journal

Chemical Physics LettersElsevier

Published: Mar 1, 2018

References

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