期刊
CHEMICAL PHYSICS LETTERS
卷 494, 期 1-3, 页码 117-122出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.05.085
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资金
- Natural Science Foundation of Chongqing Science & Research Commission [021101]
- Foundation of Chongqing Municipal Education Commission [KJ061103]
- Ministry of Education of China [Z2007-1-63007]
A first-principles study based on the density functional theory has been carried out to evaluate the electronic and optical properties of anatase Ti-1 xCexO2 with various cerium concentrations. It was found that the Ce incorporation leads to a decrease of Ti 3d states and enhancement of 4f states in the bottom of conduction band. At the same time, with the increase of Ce concentration, the band gap decreases gradually, and the optical absorption shifts to long wavelength range. In addition, the Ce incorporation results in a decrease of optical absorption in the range of 180-600 nm. (C) 2010 Elsevier B.V. All rights reserved.
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