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
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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