Band gap engineering of (N, Ta)-codoped TiO2 : a first-principles calculation

Files in This Item:
File Description SizeFormat 
rl_ne_cpl_n_ta_v2_20jul09.pdf529.26 kBAdobe PDFDownload
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
Doped semiconductors
Electronic structure
Density functionals
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

SCOPUSTM   
Citations 5

75
Last Week
1
Last month
checked on Jun 15, 2018

Page view(s) 5

294
checked on May 25, 2018

Download(s) 5

1,344
checked on May 25, 2018

Google ScholarTM

Check

Altmetric


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.