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Title: Electronic structure and optical properties of α-(Fe1-xVx)2O3 solid-solution thin films

Abstract

We have examined the effect of V doping on the electronic and optical properties of hematite (α-Fe2O3) by means of α-(Fe1-xVx)2O3 (0 ≤ x ≤ ~0.5) epitaxial films and theoretical modeling. The conductivity is enhanced by several orders of magnitude as x is increased, and this enhancement is manifested in x-ray photoelectron spectra by a growing Doniach-Sunjic tail on the O 1s peak, as well as by increasing intensity at the Fermi level in valence band spectra. Optical absorption shows a reduction in direct band gap by as much as 0.64 eV for x = 0.53 (Eg = 1.46 eV) relative to that of α-Fe2O3 (Eg = 2.10 eV). Detailed understanding of the character of the optical transitions in the alloys is achieved using first-principles calculations of the ground and excited states. These calculations reveal that V doping results in localized, occupied V 3d states which are hybridized with Fe states and located at approximately mid-gap in α Fe2O3. The lowest energy transitions involve electronic excitations from occupied V 3d orbitals to unoccupied Fe 3d* orbitals.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1184902
Report Number(s):
PNNL-SA-106515
48144; KC0304030
Grant/Contract Number:
AC05-76RL01830
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Applied Physics Letters, 106(4):041905
Additional Journal Information:
Journal Name: Applied Physics Letters, 106(4):041905
Country of Publication:
United States
Language:
English
Subject:
Thin films; N06266; N00784; Environmental Molecular Sciences Laboratory

Citation Formats

Chamberlin, Sara E., Nayyar, Iffat H., Kaspar, Tiffany C., Sushko, Petr, and Chambers, Scott A. Electronic structure and optical properties of α-(Fe1-xVx)2O3 solid-solution thin films. United States: N. p., 2015. Web. doi:10.1063/1.4906597.
Chamberlin, Sara E., Nayyar, Iffat H., Kaspar, Tiffany C., Sushko, Petr, & Chambers, Scott A. Electronic structure and optical properties of α-(Fe1-xVx)2O3 solid-solution thin films. United States. doi:10.1063/1.4906597.
Chamberlin, Sara E., Nayyar, Iffat H., Kaspar, Tiffany C., Sushko, Petr, and Chambers, Scott A. Mon . "Electronic structure and optical properties of α-(Fe1-xVx)2O3 solid-solution thin films". United States. doi:10.1063/1.4906597. https://www.osti.gov/servlets/purl/1184902.
@article{osti_1184902,
title = {Electronic structure and optical properties of α-(Fe1-xVx)2O3 solid-solution thin films},
author = {Chamberlin, Sara E. and Nayyar, Iffat H. and Kaspar, Tiffany C. and Sushko, Petr and Chambers, Scott A.},
abstractNote = {We have examined the effect of V doping on the electronic and optical properties of hematite (α-Fe2O3) by means of α-(Fe1-xVx)2O3 (0 ≤ x ≤ ~0.5) epitaxial films and theoretical modeling. The conductivity is enhanced by several orders of magnitude as x is increased, and this enhancement is manifested in x-ray photoelectron spectra by a growing Doniach-Sunjic tail on the O 1s peak, as well as by increasing intensity at the Fermi level in valence band spectra. Optical absorption shows a reduction in direct band gap by as much as 0.64 eV for x = 0.53 (Eg = 1.46 eV) relative to that of α-Fe2O3 (Eg = 2.10 eV). Detailed understanding of the character of the optical transitions in the alloys is achieved using first-principles calculations of the ground and excited states. These calculations reveal that V doping results in localized, occupied V 3d states which are hybridized with Fe states and located at approximately mid-gap in α Fe2O3. The lowest energy transitions involve electronic excitations from occupied V 3d orbitals to unoccupied Fe 3d* orbitals.},
doi = {10.1063/1.4906597},
journal = {Applied Physics Letters, 106(4):041905},
number = ,
volume = ,
place = {United States},
year = {Mon Jan 26 00:00:00 EST 2015},
month = {Mon Jan 26 00:00:00 EST 2015}
}

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