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 journalArticle

1 Citation (Scopus)

Abstract

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
Volume380
Issue number38
DOIs
StatePublished - Sep 7 2016

Fingerprint

sulfur
adsorption
atoms
hematite
adatoms
substitutes
density functional theory
energy of formation
triangles
cations
configurations
electronics
energy

Keywords

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

First-principles study of sulfur atom doping and adsorption on α–Fe2O3 (0001) film. / An, Jiao; Wanaguru, Prabath; Xia, Congxin; Tao, Meng; Zhang, Qiming.

In: Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 380, No. 38, 07.09.2016, p. 3149-3154.

Research output: Contribution to journalArticle

An, Jiao ; Wanaguru, Prabath ; Xia, Congxin ; Tao, Meng ; Zhang, Qiming. / First-principles study of sulfur atom doping and adsorption on α–Fe2O3 (0001) film. In: Physics Letters, Section A: General, Atomic and Solid State Physics. 2016 ; Vol. 380, No. 38. pp. 3149-3154.
@article{7c66074fad644cacba40d81d0109f272,
title = "First-principles study of sulfur atom doping and adsorption on α–Fe2O3 (0001) film",
abstract = "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.",
keywords = "Isovalent doping, Sulfur adsorption, α–FeO (0001) film",
author = "Jiao An and Prabath Wanaguru and Congxin Xia and Meng Tao and Qiming Zhang",
year = "2016",
month = "9",
day = "7",
doi = "10.1016/j.physleta.2016.07.042",
language = "English (US)",
volume = "380",
pages = "3149--3154",
journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",
issn = "0375-9601",
publisher = "Elsevier",
number = "38",

}

TY - JOUR

T1 - First-principles study of sulfur atom doping and adsorption on α–Fe2O3 (0001) film

AU - An, Jiao

AU - Wanaguru, Prabath

AU - Xia, Congxin

AU - Tao, Meng

AU - Zhang, Qiming

PY - 2016/9/7

Y1 - 2016/9/7

N2 - 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.

AB - 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.

KW - Isovalent doping

KW - Sulfur adsorption

KW - α–FeO (0001) film

UR - http://www.scopus.com/inward/record.url?scp=84980392379&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84980392379&partnerID=8YFLogxK

U2 - 10.1016/j.physleta.2016.07.042

DO - 10.1016/j.physleta.2016.07.042

M3 - Article

AN - SCOPUS:84980392379

VL - 380

SP - 3149

EP - 3154

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 - 38

ER -