Hole-induced electronic and optical transitions in La1-xSrxFeO3 epitaxial thin films

Wang, Le; Du, Yingge; Sushko, Peter V.; Bowden, Mark E.; Stoerzinger, Kelsey A.; Heald, Steven M.; Scafetta, Mark D.; Kaspar, Tiffany C.; Chambers, Scott A.

doi:10.1103/PhysRevMaterials.3.025401

Title: Hole-induced electronic and optical transitions in $L a_{1 - x} S r_{x} Fe O_{3}$ epitaxial thin films

Abstract

We have investigated the electronic and optical properties of epitaxial La_1-xSr_xFeO₃ for 0 ≤ x ≤ 1 prepared by molecular-beam epitaxy. Core-level and valence-band x-ray photoemission features monotonically shift to lower binding energy with increasing x, indicating downward movement of the Fermi level toward the valence-band maximum. Combining valence-band photoemission and O K-edge x-ray absorption data, we map the evolution of the occupied and unoccupied bands and observe a narrowing of the gap, along with a transfer of state density from just below to just above the Fermi level as a result of hole doping. In-plane transport measurements confirm that the material becomes a p-type semiconductor at lower doping levels and exhibits a conversion from semiconducting to metallic behavior at x = 1. As a result, low-energy optical transitions revealed by spectroscopic ellipsometry are explained based on insight from theoretical densities of states and first-principles calculations of optical absorption spectra.

Authors:

Wang, Le ^[1]; Du, Yingge ^[1]; Sushko, Peter V. ^[1]; Bowden, Mark E. ^[1]; Stoerzinger, Kelsey A. ^[1]; Heald, Steven M. ^[2]; Scafetta, Mark D. ^[1]; Kaspar, Tiffany C. ^[1]; Chambers, Scott A. ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)

Publication Date:: Mon Feb 04 00:00:00 EST 2019

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE

OSTI Identifier:: 1510080

Alternate Identifier(s):: OSTI ID: 1493381

Grant/Contract Number:: AC02-06CH11357; AC02-05CH11231; PNNL LDRD 69319

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 3; Journal Issue: 2; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Epitaxial oxide films; Hole doping; Hybrid functional calculations; LaFeO3; Moleclar beam epitaxy; Optical absorption

Citation Formats


                    Wang, Le, Du, Yingge, Sushko, Peter V., Bowden, Mark E., Stoerzinger, Kelsey A., Heald, Steven M., Scafetta, Mark D., Kaspar, Tiffany C., and Chambers, Scott A. Hole-induced electronic and optical transitions in La1-xSrxFeO3 epitaxial thin films.  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevMaterials.3.025401.

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                    Wang, Le, Du, Yingge, Sushko, Peter V., Bowden, Mark E., Stoerzinger, Kelsey A., Heald, Steven M., Scafetta, Mark D., Kaspar, Tiffany C., & Chambers, Scott A. Hole-induced electronic and optical transitions in La1-xSrxFeO3 epitaxial thin films.  United States.  https://doi.org/10.1103/PhysRevMaterials.3.025401

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                    Wang, Le, Du, Yingge, Sushko, Peter V., Bowden, Mark E., Stoerzinger, Kelsey A., Heald, Steven M., Scafetta, Mark D., Kaspar, Tiffany C., and Chambers, Scott A. Mon .  
"Hole-induced electronic and optical transitions in La1-xSrxFeO3 epitaxial thin films".  United States.  https://doi.org/10.1103/PhysRevMaterials.3.025401.  https://www.osti.gov/servlets/purl/1510080.

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@article{osti_1510080,

  title        = {Hole-induced electronic and optical transitions in La1-xSrxFeO3 epitaxial thin films},

  author       = {Wang, Le and Du, Yingge and Sushko, Peter V. and Bowden, Mark E. and Stoerzinger, Kelsey A. and Heald, Steven M. and Scafetta, Mark D. and Kaspar, Tiffany C. and Chambers, Scott A.},

  abstractNote = {We have investigated the electronic and optical properties of epitaxial La1-xSrxFeO3 for 0 ≤ x ≤ 1 prepared by molecular-beam epitaxy. Core-level and valence-band x-ray photoemission features monotonically shift to lower binding energy with increasing x, indicating downward movement of the Fermi level toward the valence-band maximum. Combining valence-band photoemission and O K-edge x-ray absorption data, we map the evolution of the occupied and unoccupied bands and observe a narrowing of the gap, along with a transfer of state density from just below to just above the Fermi level as a result of hole doping. In-plane transport measurements confirm that the material becomes a p-type semiconductor at lower doping levels and exhibits a conversion from semiconducting to metallic behavior at x = 1. As a result, low-energy optical transitions revealed by spectroscopic ellipsometry are explained based on insight from theoretical densities of states and first-principles calculations of optical absorption spectra.},

  doi          = {10.1103/PhysRevMaterials.3.025401},

  journal      = {Physical Review Materials},

  number       = 2,

  volume       = 3,

  place        = {United States},

  year         = {Mon Feb 04 00:00:00 EST 2019},

  month        = {Mon Feb 04 00:00:00 EST 2019}

}

Copy to clipboard

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Title: Hole-induced electronic and optical transitions in L a 1 - x S r x Fe O 3 epitaxial thin films

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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

Time-dependent density functional theory within the Tamm–Dancoff approximation journal, December 1999

Multiband Optical Absorption Controlled by Lattice Strain in Thin-Film LaCrO 3 journal, February 2013

Electronic structure of negative charge transfer CaFeO 3 across the metal-insulator transition journal, January 2018

Mixed-valence manganites journal, March 1999

Linking surface chemistry to photovoltage in Sr-substituted LaFeO 3 for water oxidation journal, January 2018

Perovskite Oxide for Solid Oxide Fuel Cells book, January 2009

Band structure and optical transitions in LaFeO 3 : theory and experiment journal, November 2014

General Purpose Electrostatic Embedding Potential journal, February 2010

Versatile helimagnetic phases under magnetic fields in cubic perovskite SrFeO 3 journal, August 2011

Optical absorption in epitaxial La1−xSrxFeO3 thin films journal, February 2013

Brownmillerite phase formation and evolution in epitaxial strontium ferrite heterostructures journal, June 2019

Confined polaronic transport in (LaFeO 3 ) n /(SrFeO 3 ) 1 superlattices journal, July 2019

Title: Hole-induced electronic and optical transitions in $L a_{1 - x} S r_{x} Fe O_{3}$ epitaxial thin films

Impact of built-in potential across LaFeO3/SrTiO3 heterojunctions on photocatalytic activity
journal, May 2016

Effect of doping and chemical ordering on the optoelectronic properties of complex oxides: Fe ₂ O ₃ –V ₂ O ₃ solid solutions and hetero-structures
journal, January 2017

X-Ray Absorption Spectroscopy Studies of La _{1- x} Sr _x FeO ₃
journal, January 1999

Band alignment and electrocatalytic activity at the p - n La _0.88 Sr _0.12 FeO ₃ /SrTiO ₃ (001) heterojunction
journal, June 2018

Projector augmented-wave method
journal, December 1994

Optical Absorption and Band Gap Reduction in (Fe _{1– x} Cr _x ) ₂ O ₃ Solid Solutions: A First-Principles Study
journal, November 2013

Spontaneous Polarization and Bulk Photovoltaic Effect Driven by Polar Discontinuity in ${LaFeO}_{3} / {SrTiO}_{3}$ Heterojunctions
journal, April 2016

Bandgap tuning of multiferroic oxide solar cells
journal, November 2014

Strongly correlated perovskite fuel cells
journal, May 2016

Strong localization of doped holes in ${La}_{1 - x} {Sr}_{x} {FeO}_{3}$ from angle-resolved photoemission spectra
journal, September 2006

Oxygen Vacancy Induced Room-Temperature Metal–Insulator Transition in Nickelate Films and Its Potential Application in Photovoltaics
journal, April 2016

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Controlled-valence properties of ${La}_{1 - x}$ ${Sr}_{x}$ ${FeO}_{3}$ and ${La}_{1 - x}$ ${Sr}_{x}$ ${MnO}_{3}$ studied by soft-x-ray absorption spectroscopy
journal, August 1992

Core-level photoemission measurements of the chemical potential shift as a probe of correlated electron systems
journal, July 2002

Systematic Study of Oxygen Evolution Activity and Stability on La _{1– x} Sr _x FeO _3−δ Perovskite Electrocatalysts in Alkaline Media
journal, March 2018

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

In vacuo photoemission study of atomically controlled ${La}_{1 - x} {Sr}_{x} Mn O_{3}$ thin films: Composition dependence of the electronic structure
journal, April 2005

Crystal Structure and Thermal Expansion of La1−xSrxFeO3−δ Materials
journal, October 2004

BaFeO ₃ cubic single crystalline thin film: A ferromagnetic insulator
journal, September 2013

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

Unit cell for a lattice electrostatic potential
journal, October 2007

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
journal, October 2011

Microwave-assisted synthesis of nanoparticulate perovskite LaFeO3 as a high active visible-light photocatalyst
journal, March 2013

Hole-doping-induced changes in the electronic structure of ${La}_{1 - x} {Sr}_{x} {FeO}_{3}$ : Soft x-ray photoemission and absorption study of epitaxial thin films
journal, January 2005

Electronic Reconstruction at the Isopolar ${LaTiO}_{3} / {LaFeO}_{3}$ Interface: An X-Ray Photoemission and Density-Functional Theory Study
journal, December 2014

Epitaxial BiFeO₃ Multiferroic Thin Film Heterostructures
journal, March 2003

Thickness-Dependent Photoelectrochemical Water Splitting on Ultrathin LaFeO ₃ Films Grown on Nb:SrTiO ₃
journal, March 2015

Surface termination, composition and reconstruction of Fe3O4(001) and γ-Fe2O3(001)
journal, January 1999

Electronic phase diagram of epitaxial La ₁₋ _x Sr _x FeO ₃ films
journal, August 2014

Static and Dynamic Optical Properties of La _{1– x} Sr _x FeO _3−δ : The Effects of A-Site and Oxygen Stoichiometry
journal, December 2015

Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La _1-x Sr _x FeO _3-δ ( x = 0, 0.25, 0.50)
journal, July 2013

Possible highT c superconductivity in the Ba?La?Cu?O system
journal, June 1986

Perovskites in catalysis and electrocatalysis
journal, November 2017

Metal-insulator transitions
journal, October 1998

Fermi level shift in La1−xSrxMO3 (M=Mn, Fe, Co, and Ni) probed by Schottky-like heteroepitaxial junctions with SrTi0.99Nb0.01O3
journal, June 2007

Control of Functional Responses Via Reversible Oxygen Loss in La _{1- x} Sr _x FeO _3-δ Films
journal, November 2013

Synthesis and characterization of the La1−xSrxFeO3−δ system and the fluorinated phases La1−xSrxFeO3−xFx
journal, November 2011

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Time-dependent density functional theory within the Tamm–Dancoff approximation
journal, December 1999

Multiband Optical Absorption Controlled by Lattice Strain in Thin-Film ${LaCrO}_{3}$
journal, February 2013

Electronic structure of negative charge transfer ${CaFeO}_{3}$ across the metal-insulator transition
journal, January 2018

Mixed-valence manganites
journal, March 1999

Linking surface chemistry to photovoltage in Sr-substituted LaFeO ₃ for water oxidation
journal, January 2018

Perovskite Oxide for Solid Oxide Fuel Cells
book, January 2009

Band structure and optical transitions in LaFeO ₃ : theory and experiment
journal, November 2014

General Purpose Electrostatic Embedding Potential
journal, February 2010

Versatile helimagnetic phases under magnetic fields in cubic perovskite ${SrFeO}_{3}$
journal, August 2011

Optical absorption in epitaxial La1−xSrxFeO3 thin films
journal, February 2013

Brownmillerite phase formation and evolution in epitaxial strontium ferrite heterostructures
journal, June 2019

Confined polaronic transport in (LaFeO ₃ ) _n /(SrFeO ₃ ) ₁ superlattices
journal, July 2019