Effective band gap narrowing of anatase TiO2 by strain along a soft crystal direction

Wan-Jian Yin; Shiyou Chen; Ji-Hui Yang; Xin-Gao Gong; Yanfa Yan; Su-Huai Wei
May 2010
Applied Physics Letters;5/31/2010, Vol. 96 Issue 22, p221901
Academic Journal
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.


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