Abstract
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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1943-1947 |
| Number of pages | 5 |
| Journal | Physics Letters, Section A: General, Atomic and Solid State Physics |
| Volume | 377 |
| Issue number | 31-33 |
| DOIs | |
| State | Published - Oct 30 2013 |
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Keywords
- α-FeO
- Band structure
- Isovalent doping
- Optical absorption
ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
Tuning the band gap of hematite α-Fe2O3 by sulfur doping. / Xia, Congxin; Jia, Yu; Tao, Meng; Zhang, Qiming.
In: Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 377, No. 31-33, 30.10.2013, p. 1943-1947.Research output: Contribution to journal › Article
}
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
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 - α-FeO
KW - Band structure
KW - Isovalent doping
KW - Optical absorption
UR - http://www.scopus.com/inward/record.url?scp=84878893117&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84878893117&partnerID=8YFLogxK
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 -