Journal of the Ceramic Society of Japan
Online ISSN : 1348-6535
Print ISSN : 1882-0743
ISSN-L : 1348-6535
Feature: Science and Technology for Advanced Sustainable Ceramics: Notes
Energetics and electronic properties of heavily nitrogen-doped titanium dioxide
Yuta AOKISusumu SAITO
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2013 Volume 121 Issue 1412 Pages 373-376

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Abstract

We study nitrogen-doping effects on the energetics and electronic properties of titanium dioxide (TiO2) at high doping concentrations using the first-principles electronic-structure study. From the defect formation energies obtained, it is confirmed that nitrogen atoms should tend to be clustered in the heavily-doped system. This clustering should occur because dopants share the surrounding distorted region and then the lattice-distortion energy per dopant become smaller if dopants are located at shorter distances. We also find that the impurity-induced states seem to be sufficiently hybridized with the original valence band in all the cases studied. The system would show the photoabsorption spectrum expanding to the longer-wavelength region down to around 620 nm in rutile and 730 nm in anatase if nitrogen atoms are sufficiently doped.

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© 2013 The Ceramic Society of Japan
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