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Based on the density functional theory, the band structure and optical absorption of the isovalent sulfur-doped hematite alpha-Fe2O3 are studied systematically. The results show that the band gap of alpha-Fe2O3-xSx

Based on the density functional theory, the band structure and optical absorption of the isovalent sulfur-doped hematite alpha-Fe2O3 are studied systematically. The results show that the band gap of alpha-Fe2O3-xSx decreases monotonically with increasing the sulfur concentration, resulting in an obvious increase of the optical absorption edge in the visible range.

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  • 2013-09-05
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    • “NOTICE: this is the author’s version of a work that was accepted for publication in PHYSICS LETTERS A. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Physics Letters a, 377(31-33), 1943-1947. http://dx.doi.org/10.1016/j.physleta.2013.05.026, opens in a new window

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    Xia, C., Jia, Y., Tao, M., & Zhang, Q. (2013). Tuning the band gap of hematite alpha-Fe2O3 by sulfur doping. Physics Letters a, 377(31-33), 1943-1947. doi:10.1016/j.physleta.2013.05.026

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