DFT study of electronic and optical properties of anatase titanium dioxide tuned by nitrogen and lithium co-doping
Administrators only until February 2017 | Request a copy from author
The electronic and optical properties of anatase titanium dioxide (TiO2), co-doped by nitrogen (N) and lithium (Li), have been investigated by density functional theory plus Hubbard correction term U, namely DFT+U. It is found that Li-dopants can effectively balance the net charges brought by N-dopants and shift the local state to the top of valence band. Depending on the distribution of dopants, the adsorption edges of TiO2 may be red- or blue-shifted, being consistent with recent experimental observations.
Impact and interest:
Citation counts are sourced monthly from and citation databases.
These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.
Citations counts from theindexing service can be viewed at the linked Google Scholar™ search.
|Item Type:||Journal Article|
|Keywords:||Titanium dioxide; Doping; Density functional theory|
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Deposited On:||05 Jan 2016 22:20|
|Last Modified:||08 Sep 2016 04:32|
Repository Staff Only: item control page