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Title: Hexagonal TiO2 for photoelectrochemical applications
Authors: Lu, Y.H. 
Xu, B.
Zhang, A.H. 
Yang, M. 
Feng, Y.P. 
Issue Date: 15-Sep-2011
Citation: Lu, Y.H., Xu, B., Zhang, A.H., Yang, M., Feng, Y.P. (2011-09-15). Hexagonal TiO2 for photoelectrochemical applications. Journal of Physical Chemistry C 115 (36) : 18042-18045. ScholarBank@NUS Repository.
Abstract: Band gap narrowing is crucial for applications of TiO2, especially for photoelectrochemical water splitting. In this article, a novel hexagonal TiO2 phase is predicted by means of the first-principles calculations with the hybrid density functional. The crystal structure of this hexagonal phase of TiO2 consists of metastable TiO2 layers (space group P63/MMC), similar to that of graphite. The calculated electronic structure reveals that bulk hexagonal TiO2 is a semiconductor with a much smaller band gap of 1.7 eV compared to the rutile and anatase phases, while that of a single layer of TiO2 is 2.1 eV, which are in excellent agreement with available experimental results. This hexagonal phase of TiO 2 would be a good candidate for photocatalyst in hydrogen production using sun light which is considered to be the ultimate clean fuel. © 2011 American Chemical Society.
Source Title: Journal of Physical Chemistry C
ISSN: 19327447
DOI: 10.1021/jp205439x
Appears in Collections:Staff Publications

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