Band gap engineering of (N, Ta)-codoped TiO2 : a first-principles calculation
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|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||Online since:||2011-01-14T14:59:52Z||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||Journal:||Chemical Physics Letters||Volume:||478||Issue:||4-6||Start page:||175||End page:||179||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||Other versions:||http://dx.doi.org/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
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