Issue 4, 2011

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

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

Supplementary files

Article information

Article type
Paper
Submitted
11 May 2010
Accepted
12 Oct 2010
First published
23 Nov 2010

Phys. Chem. Chem. Phys., 2011,13, 1379-1385

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements