Journal
PHYSICS LETTERS A
Volume 377, Issue 31-33, Pages 1943-1947Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2013.05.026
Keywords
alpha-Fe2O3; Isovalent doping; Band structure; Optical absorption
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-SC0002062]
- 973 project [2012C13921300]
- NSF of China [11274280]
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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 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. (C) 2013 Elsevier B.V. All rights reserved.
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