Atomic-Scale Structure of the Hematite α-Fe2 O3 (11̅02) "R-Cut" Surface

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Florian KraushoferGareth S Parkinson

Abstract

The α-Fe2O3(11̅02) surface (also known as the hematite r-cut or (012) surface) was studied using low-energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), scanning tunneling microscopy (STM), noncontact atomic force microscopy (nc-AFM), and ab initio density functional theory (DFT)+U calculations. Two surface structures are stable under ultrahigh vacuum (UHV) conditions; a stoichiometric (1 × 1) surface can be prepared by annealing at 450 °C in ≈10-6 mbar O2, and a reduced (2 × 1) reconstruction is formed by UHV annealing at 540 °C. The (1 × 1) surface is close to an ideal bulk termination, and the undercoordinated surface Fe atoms reduce the surface bandgap by ≈0.2 eV with respect to the bulk. The work function is measured to be 5.7 ± 0.2 eV, and the VBM is located 1.5 ± 0.1 eV below EF. The images obtained from the (2 × 1) reconstruction cannot be reconciled with previously proposed models, and a new "alternating trench" structure is proposed based on an ordered removal of lattice oxygen atoms. DFT+U calculations show that this surface is favored in reducing conditions and that 4-fold-coordinated Fe2+ cations at the surface introduce gap states approximately ...Continue Reading

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Citations

Apr 3, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Kevin LeungAllen C Robinson
Sep 28, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J Matthew D LaneMichael E Cuneo
Jul 3, 2020·The Review of Scientific Instruments·Giada FranceschiMichele Riva
Dec 9, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Lorenz LindenthalChristoph Rameshan
May 19, 2020·Chemistry of Materials : a Publication of the American Chemical Society·Giada FranceschiMichele Riva
Dec 23, 2021·Physical Chemistry Chemical Physics : PCCP·Chunyang ZhangMaochang Liu

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Methods Mentioned

BETA
electron spectroscopy
X-ray
AFM

Software Mentioned

WIEN2k
SESSA
DFT

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