Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2

Sun, Chenghua and Searles, Debra J. (2013) Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2. Journal of Physical Chemistry C, 117 50: 26454-26459. doi:10.1021/jp408858u


Author Sun, Chenghua
Searles, Debra J.
Title Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
1932-7455
Publication date 2013-12-19
Sub-type Article (original research)
DOI 10.1021/jp408858u
Open Access Status
Volume 117
Issue 50
Start page 26454
End page 26459
Total pages 6
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2014
Language eng
Abstract Very recently boron/nitrogen codoped titanium dioxide (B/N@TiO2) has been synthesized and the crystals are red in color with excellent absorption over the full visible spectrum. In this report, the geometries and electronic states of B/N@TiO2 have been investigated using density functional theory plus Hubbard U contributions. It is found that (i) the net charges introduced by the dopants can be fully compensated when the B/N ratio is 1/3; (ii) when B-doping and B/N-codoping coexist, the electronic states associated with unbalanced B-dopants can form impurity bands; and (iii) the electron excitation from the impurity bands to conduction bands can lead to the optical absorption at ∼2.0 eV, which has been proposed as the origin of the excellent absorption of visible light offered by red TiO2.
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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