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

Congxin Xia, Yu Jia, Meng Tao, Qiming Zhang

Research output: Contribution to journalArticlepeer-review

110 Scopus citations


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
Issue number31-33
StatePublished - Oct 30 2013


  • Band structure
  • Isovalent doping
  • Optical absorption

ASJC Scopus subject areas

  • General Physics and Astronomy


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