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, RunEnglish, Niall J.
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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)-dopedElectronic structureTiO2
Subject LCSH: Titanium dioxide
Doped semiconductors
Electronic structure
Density functionals
DOI: 10.1016/j.cplett.2009.07.084
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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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