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
N1 - Funding Information:
This research was supported by NSF SusChEM Program (Award Nos. DMR-1306291 and DMR-1306542 ). The computational work was done at the High Performance Computing Center of the University of Texas at Arlington and the Texas Advanced Computing Centre (TACC) at the University of Texas at Austin.
Publisher Copyright:
© 2016 Elsevier B.V.
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
SN - 0375-9601
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
IS - 38
ER -