Source:http://linkedlifedata.com/resource/pubmed/id/21103578
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
4
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| pubmed:dateCreated |
2011-1-10
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| pubmed:abstractText |
We have employed DFT calculations to carry out an accurate analysis of the effect of N- and NH-doping on the visible photocatalytic activity in the cubic In(2)O(3). In the substitutional N-doped In(2)O(3), the 2p impurity states of N induce a red shift in the optical absorption, while in the interstitial N-doping the red shift is dominantly caused by the localized ? antibonding states of NO. When a H atom is accompanied by a N impurity in the lattice, the H atom acts as a charge donor and compensates the hole state created by N-doping, thus the energy level of the impurity states is reduced. As a result, the mixing of impurity states and the valence band is enhanced. At the same nitrogen dopant concentration, NH-codoping yields a larger band gap narrowing, especially for the interstitial NH-codoping. The theoretical calculations presented in this work explain well the previous experimental results of the enhanced visible photocatalytic activity in NH-codoped cubic In(2)O(3).
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Jan
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| pubmed:issn |
1463-9084
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| pubmed:author | |
| pubmed:issnType |
Electronic
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| pubmed:day |
28
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| pubmed:volume |
13
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
1379-85
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| pubmed:year |
2011
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| pubmed:articleTitle |
Origin of improved visible photocatalytic activity of nitrogen/hydrogen codoped cubic In2O3: first-principles calculations.
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| pubmed:affiliation |
State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
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| pubmed:publicationType |
Journal Article
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