期刊
CHINESE PHYSICS B
卷 21, 期 3, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1674-1056/21/3/033103
关键词
TiO2; codoping; visible-light photocatalyst; first-principles calculation
资金
- National Natural Science Foundation of China [10647008, 50971099, 21176199]
- Research Fund for the Doctoral Program of Higher Education, China [20096101110017, 20096101110013]
- Natural Science Foundation of Shaanxi Province, China [2010JZ002, 2011JM1001]
- Northwest University, China [10YZZ38]
First-principles plane-wave pseudopotential calculations are performed to study the geometrical structures, formation energies, and electronic and optical properties of Y-doped, N-doped, and (Y, N)-codoped TiO2. The calculated results show that Y and N codoping leads to lattice distortion, easier separation of photogenerated electron-hole pairs and band gap narrowing. The optical absorption spectra indicate that an obvious red-shift occurs upon Y and N codoping, which enhances visible-light photocatalytic activity.
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