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
It’s your single place to instantly
discover and read the research
that matters to you.
Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.
All for just $49/month
Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly
Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.
Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.
Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.
All the latest content is available, no embargo periods.
“Hi guys, I cannot tell you how much I love this resource. Incredible. I really believe you've hit the nail on the head with this site in regards to solving the research-purchase issue.”Daniel C.
“Whoa! It’s like Spotify but for academic articles.”@Phil_Robichaud
“I must say, @deepdyve is a fabulous solution to the independent researcher's problem of #access to #information.”@deepthiw
“My last article couldn't be possible without the platform @deepdyve that makes journal papers cheaper.”@JoseServera