High-throughput evaluation in nitrogen doping of amorphous titanium dioxide

We present an ab‐initio investigation of the structural, electronic, and optical properties of substitutional nitrogen doping of a‐TiO2. Through observation of multiple N‐doped amorphous structures, we find additional localized tail states within the band gap. Some structures show these states nearl...

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Bibliographic Details
Published inPhysica Status Solidi. B: Basic Solid State Physics Vol. 251; no. 6; pp. 1225 - 1230
Main Authors Haycock, Barry J., Lander, Gary, Rice, M. Kylee, Prasai, Kiran, Prasai, Binay, Drabold, David A., Lewis, James P.
Format Journal Article
LanguageEnglish
Published Blackwell Publishing Ltd 01.06.2014
Subjects
ab-initio calculations
amorphous materials
Banded structure
Clusters
Doping
Electronics
high throughput
nitrogen doping
Optical properties
photocatalysis
Solid state physics
TiO2
Titanium dioxide
Valence band
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Summary:We present an ab‐initio investigation of the structural, electronic, and optical properties of substitutional nitrogen doping of a‐TiO2. Through observation of multiple N‐doped amorphous structures, we find additional localized tail states within the band gap. Some structures show these states nearly 1 eV above the valence band, while most structures show these states very close to the valence band edge. We also observe a general trend of increasing cohesive energy with increasing distance between nitrogen impurities, suggesting the tendency for nitrogen to form localized clusters within the material.
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ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.201451010