Electronics, vacancies, optical properties, and band engineering of red photocatalyst SrNbo3: a computational investigation

Sun, Chenghua and Searles, Debra J. (2014) Electronics, vacancies, optical properties, and band engineering of red photocatalyst SrNbo3: a computational investigation. Journal of Physical Chemistry C, 118 21: 11267-11270. doi:10.1021/jp503244c


Author Sun, Chenghua
Searles, Debra J.
Title Electronics, vacancies, optical properties, and band engineering of red photocatalyst SrNbo3: a computational investigation
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7455
1932-7447
Publication date 2014-05-29
Year available 2014
Sub-type Article (original research)
DOI 10.1021/jp503244c
Open Access Status
Volume 118
Issue 21
Start page 11267
End page 11270
Total pages 4
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2015
Language eng
Formatted abstract
SrNbO3, a newly developed red photocatalyst for water splitting, has shown excellent visible light reactivity. The present first-principle calculations show that the red color of SrNbO3 is essentially resulted from Sr-vacancies, which can effectively narrow the energy gap between fully occupied bands (B-1) and partially empty conduction bands (CB). In addition to vacancy defects, doping by potassium or nitrogen has been explored to be another strategy to narrow the B-1-CB gap.
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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