TY - JOUR
T1 - Tuning the band gap of hematite α-Fe2O3 by sulfur doping
AU - Xia, Congxin
AU - Jia, Yu
AU - Tao, Meng
AU - Zhang, Qiming
N1 - Funding Information:
We thank Muhammad N. Huda for beneficial discussions. This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-SC0002062 . Y. Jia thanks the support by “ 973 project ” (No. 2012C13921300 ) and the NSF of China (No. 11274280 ). The computational work was done at the High Performance Computing Center of the University of Texas at Arlington and the Texas Advanced Computing Center (TACC) at the University of Texas at Austin.
PY - 2013/10/30
Y1 - 2013/10/30
N2 - Based on the density functional theory, the band structure and optical absorption of the isovalent sulfur-doped hematite α-Fe2O 3 are studied systematically. The results show that the band gap of α-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 α-Fe2O3 material, the α-Fe 2O3-xSx with x≈0.17 (S concentration of ∼5.6%) exhibits a direct band gap of an ideal value (∼1.45 eV), together with high optical absorption (∼105 cm-1) and lower carriers effective masses. These results indicate that α-Fe 2O3 - xSx, with a proper concentration of sulfur, may serve as a promising candidate for low-cost solar-cell materials.
AB - Based on the density functional theory, the band structure and optical absorption of the isovalent sulfur-doped hematite α-Fe2O 3 are studied systematically. The results show that the band gap of α-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 α-Fe2O3 material, the α-Fe 2O3-xSx with x≈0.17 (S concentration of ∼5.6%) exhibits a direct band gap of an ideal value (∼1.45 eV), together with high optical absorption (∼105 cm-1) and lower carriers effective masses. These results indicate that α-Fe 2O3 - xSx, with a proper concentration of sulfur, may serve as a promising candidate for low-cost solar-cell materials.
KW - Band structure
KW - Isovalent doping
KW - Optical absorption
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U2 - 10.1016/j.physleta.2013.05.026
DO - 10.1016/j.physleta.2013.05.026
M3 - Article
AN - SCOPUS:84878893117
VL - 377
SP - 1943
EP - 1947
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
SN - 0375-9601
IS - 31-33
ER -