Tuning the band gap of hematite α-Fe2O3 by sulfur doping

Congxin Xia, Yu Jia, Meng Tao, Qiming Zhang

Research output: Contribution to journalArticle

44 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)1943-1947
Number of pages5
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Volume377
Issue number31-33
DOIs
StatePublished - Oct 30 2013

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hematite
optical absorption
sulfur
tuning
solar cells
density functional theory

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 journalArticle

Xia, Congxin ; Jia, Yu ; Tao, Meng ; Zhang, Qiming. / Tuning the band gap of hematite α-Fe2O3 by sulfur doping. In: Physics Letters, Section A: General, Atomic and Solid State Physics. 2013 ; Vol. 377, No. 31-33. pp. 1943-1947.
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