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Issue 4, 2011
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Origin of improved visible photocatalytic activity of nitrogen/hydrogen codoped cubic In2O3: first-principles calculations

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Abstract

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 In2O3. In the substitutional N-doped In2O3, 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 π 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 In2O3.

Graphical abstract: Origin of improved visible photocatalytic activity of nitrogen/hydrogen codoped cubic In2O3: first-principles calculations

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Publication details

The article was received on 11 May 2010, accepted on 12 Oct 2010 and first published on 23 Nov 2010


Article type: Paper
DOI: 10.1039/C0CP00521E
Citation: Phys. Chem. Chem. Phys., 2011,13, 1379-1385
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    Origin of improved visible photocatalytic activity of nitrogen/hydrogen codoped cubic In2O3: first-principles calculations

    H. Sun, W. Fan, Y. Li, X. Cheng, P. Li, J. Hao and X. Zhao, Phys. Chem. Chem. Phys., 2011, 13, 1379
    DOI: 10.1039/C0CP00521E

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