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. Most intriguingly, unlike the pure alpha-Fe2O3 material, the alpha-Fe2O3-xSx with x approximate to 0.17 (S concentration of similar to 5.6%) exhibits a direct band gap of an ideal value (similar to 1.45 eV), together with high optical absorption (similar to 10(5) cm(-1)) and lower carriers effective masses. These results indicate that alpha-Fe2O3-xSx, with a proper concentration of sulfur, may serve as a promising candidate for low-cost solar-cell materials.
Details
- Tuning the Band Gap of Hematite Alpha-Fe2O3 by Sulfur Doping
- Xia, Congxin (Author)
- Jia, Yu (Author)
- Tao, Meng (Author)
- Zhang, Qiming (Author)
- Ira A. Fulton Schools of Engineering (Contributor)
- Digital object identifier: 10.1016/j.physleta.2013.05.026
- Identifier TypeInternational standard serial numberIdentifier Value0375-9601
- “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
Citation and reuse
Cite this item
This is a suggested citation. Consult the appropriate style guide for specific citation guidelines.
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