Band gap engineering of (N, Ta)-codoped TiO2 : a first-principles calculation
Files in This Item:
|rl_ne_cpl_n_ta_v2_20jul09.pdf||529.26 kB||Adobe PDF||Download|
|Title:||Band gap engineering of (N, Ta)-codoped TiO2 : a first-principles calculation||Authors:||Long, Run
English, Niall J.
|Permanent link:||http://hdl.handle.net/10197/2719||Date:||29-Jul-2009||Abstract:||The electronic properties and photocatalytic activity of X (N, C) / transition metal (TM=Ta, Hf, Fe) – codoped anatase TiO2 have been investigated using density functional theory. It was found that only the (N, Ta)-codoping case narrows the band gap significantly by about 0.48 eV, driven by the continuum-like p-d hybridized states above the top of valence band and d states at the bottom of conduction band. The calculated energy results suggest that codoping of Ta with N can increase the N concentration in N-doped TiO2 based on energy results.||Funding Details:||Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
|Type of material:||Journal Article||Publisher:||Elsevier||Copyright (published version):||2009 Elsevier B.V.||Keywords:||(N, Ta)-doped;Electronic structure;TiO2||Subject LCSH:||Titanium dioxide
|DOI:||10.1016/j.cplett.2009.07.084||Language:||en||Status of Item:||Peer reviewed|
|Appears in Collections:||Solar Energy Conversion (SEC) Cluster Research Collection|
Chemical and Bioprocess Engineering Research Collection
Show full item record
Page view(s) 5294
This item is available under the Attribution-NonCommercial-NoDerivs 3.0 Ireland. No item may be reproduced for commercial purposes. For other possible restrictions on use please refer to the publisher's URL where this is made available, or to notes contained in the item itself. Other terms may apply.