First-principles study of sulfur atom doping and adsorption on α–Fe2O3 (0001) film

Jiao An, Prabath Wanaguru, Congxin Xia, Meng Tao, Qiming Zhang

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Using the spin-polarized density functional theory (DFT) and the DFT+U method, the geometric and electronic properties of the hematite α–Fe2O3 (0001) film with the sulfur (S) atom doping and adsorption have been investigated systematically. The most stable hematite α–Fe2O3 (0001) film with an anti-ferromagnetic arrangement is identified. For the study of sulfur adsorption on the film, the S adatom prefers to bond with three O atoms, in the center of a triangle formed by the three O atoms. The S acts as a cation at this site. The sulfur adsorption has introduced two gap states, in addition to the unoccupied surface states. Furthermore, with the most stable S-adsorption configuration, the diffusion of the S adatom from the surface to the inside is searched and the transition state along the minimum-energy pathway is also evaluated. For S-doping in the film, it is found that S substitution of O in the top layer is energetically favored than that in the deeper layer. It shows that the value of the band gap is reduced to ∼1.26 eV from ∼1.43 eV of the clean film. The formation energy of S substitution of O in the film is also obtained.

Original languageEnglish (US)
Pages (from-to)3149-3154
Number of pages6
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Issue number38
StatePublished - Sep 7 2016


  • Isovalent doping
  • Sulfur adsorption
  • α–FeO (0001) film

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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