期刊
APPLIED PHYSICS LETTERS
卷 96, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3430005
关键词
band structure; density functional theory; titanium compounds
资金
- National Science Foundation of China [10934002]
- Shanghai municipality and MOE
- Supercomputer Center of Fudan University
- U.S Department of Energy [DEAC3608GO28308]
Due to its large band gap (3.2 eV), TiO2 cannot absorb sun light effectively. To reduce its band gap, various approaches have been attempted; most of them are using doping to modify its band structure. Using first-principles band structure calculations, we show that unlike the rutile phases, the band gap of TiO2 in the anatase phase can be effectively reduced by applying stress along a soft direction. We propose that this approach of tuning the band gap by applying stress along soft direction of a layered semiconductor is general and should be applicable to other anisotropic materials. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3430005]
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