Electronic structures of Cu2O,Cu4O3 , and CuO: A joint experimental and theoretical study

Wang, Y.; Lany, S.; Ghanbaja, J.; Fagot-Revurat, Y.; Chen, Y. P.; Soldera, F.; Horwat, D.; Mücklich, F.; Pierson, J. F.

doi:10.1103/PhysRevB.94.245418

Title: Electronic structures of $C u_{2} O, C u_{4} O_{3}$ , and CuO: A joint experimental and theoretical study

Abstract

We present a joint experimental and theoretical study for the electronic structures of copper oxides including Cu₂O, CuO, and the metastable mixed-valence oxide Cu₄O₃. The optical band gap is determined by experimental optical absorption coefficient, and the electronic structure in valence and conduction bands is probed by photoemission and electron energy loss spectroscopies, respectively. Furthermore, we compare our experimental results with many-body GW calculations utilizing an additional on-site potential for d-orbital energies that facilitates tractable and predictive computations. The side-by-side comparison between the three oxides, including a band insulator (Cu2O) and two Mott/charge-transfer insulators (CuO, Cu₄O₃) leads to a consistent picture for the optical and band-structure properties of the Cu oxides, strongly supporting indirect band gaps of about 1.2 and 0.8 eV in CuO and Cu₄O₃, respectively. This comparison also points towards surface oxidation and reduction effects that can complicate the interpretation of the photoemission spectra.

Authors:

Wang, Y. ^[1]; Lany, S. ^[2]; Ghanbaja, J. ^[1]; Fagot-Revurat, Y. ^[1]; Chen, Y. P. ^[3]; Soldera, F. ^[4]; Horwat, D. ^[1]; Mücklich, F. ^[4]; Pierson, J. F. ^[1]

Univ. of Lorraine, Nancy (France). Inst. of Jean Lamour
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Xiangtan Univ. (China). Dept. of Physics
Saarland Univ., Saarbrucken (Germany). Dept. of Materials Science

Publication Date:: Wed Dec 14 00:00:00 EST 2016

Research Org.:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1340646

Alternate Identifier(s):: OSTI ID: 1335728

Report Number(s):: NREL/JA-5K00-66348
Journal ID: ISSN 2469-9950; TRN: US1701148

Grant/Contract Number:: AC36-08GO28308

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 94; Journal Issue: 24; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; photoemission; many body perturbation theory

Citation Formats


                    Wang, Y., Lany, S., Ghanbaja, J., Fagot-Revurat, Y., Chen, Y. P., Soldera, F., Horwat, D., Mücklich, F., and Pierson, J. F. Electronic structures of Cu2O,Cu4O3 , and CuO: A joint experimental and theoretical study.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevB.94.245418.

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                    Wang, Y., Lany, S., Ghanbaja, J., Fagot-Revurat, Y., Chen, Y. P., Soldera, F., Horwat, D., Mücklich, F., & Pierson, J. F. Electronic structures of Cu2O,Cu4O3 , and CuO: A joint experimental and theoretical study.  United States.  https://doi.org/10.1103/PhysRevB.94.245418

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                    Wang, Y., Lany, S., Ghanbaja, J., Fagot-Revurat, Y., Chen, Y. P., Soldera, F., Horwat, D., Mücklich, F., and Pierson, J. F. Wed .  
"Electronic structures of Cu2O,Cu4O3 , and CuO: A joint experimental and theoretical study".  United States.  https://doi.org/10.1103/PhysRevB.94.245418.  https://www.osti.gov/servlets/purl/1340646.

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@article{osti_1340646,

  title        = {Electronic structures of Cu2O,Cu4O3 , and CuO: A joint experimental and theoretical study},

  author       = {Wang, Y. and Lany, S. and Ghanbaja, J. and Fagot-Revurat, Y. and Chen, Y. P. and Soldera, F. and Horwat, D. and Mücklich, F. and Pierson, J. F.},

  abstractNote = {We present a joint experimental and theoretical study for the electronic structures of copper oxides including Cu2O, CuO, and the metastable mixed-valence oxide Cu4O3. The optical band gap is determined by experimental optical absorption coefficient, and the electronic structure in valence and conduction bands is probed by photoemission and electron energy loss spectroscopies, respectively. Furthermore, we compare our experimental results with many-body GW calculations utilizing an additional on-site potential for d-orbital energies that facilitates tractable and predictive computations. The side-by-side comparison between the three oxides, including a band insulator (Cu2O) and two Mott/charge-transfer insulators (CuO, Cu4O3) leads to a consistent picture for the optical and band-structure properties of the Cu oxides, strongly supporting indirect band gaps of about 1.2 and 0.8 eV in CuO and Cu4O3, respectively. This comparison also points towards surface oxidation and reduction effects that can complicate the interpretation of the photoemission spectra.},

  doi          = {10.1103/PhysRevB.94.245418},

  journal      = {Physical Review B},

  number       = 24,

  volume       = 94,

  place        = {United States},

  year         = {Wed Dec 14 00:00:00 EST 2016},

  month        = {Wed Dec 14 00:00:00 EST 2016}

}

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A major remaining challenge in the superconducting cuprates is the unambiguous differentiation of the composition and electronic structure of the CuO₂ layers and those of the intermediate layers. The large c axis for these materials permits employing soft x-ray (930.3 eV) standing wave (SW) excitation in photoemission that yields atomic layer-by-layer depth resolution of these properties. Applying SW photoemission to Bi₂Sr₂CaCu₂O_8+δ yields the depth distribution of atomic composition and the layer-resolved densities of states. We detect significant Ca presence in the SrO layers and oxygen bonding to three different cations. The layer-resolved valence electronic structure is found to be stronglymore »« less
Cited by 5
https://doi.org/10.1103/physrevb.98.155133

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

Journal Article Wang, Le ; Du, Yingge ; Sushko, Peter V. ; ... - Physical Review Materials

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 thatmore »« less
Cited by 33
https://doi.org/10.1103/PhysRevMaterials.3.025401

Full Text Available
Homogeneous superconducting gap in $Dy {Ba}_{2} {Cu}_{3} O_{7 - δ}$ synthesized by oxide molecular beam epitaxy

Journal Article Wu, Ze-Bin ; Putzky, Daniel ; Kundu, Asish K. ; ... - Physical Review Materials

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https://doi.org/10.1103/physrevmaterials.4.124801

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Title: Electronic structures of C u 2 O , C u 4 O 3 , and CuO: A joint experimental and theoretical study

Abstract

Citation Formats

Dielectric properties and excitons for extended systems from hybrid functionals journal, September 2008

Impact of incorporating sodium into polycrystalline p-type Cu 2 O for heterojunction solar cell applications journal, November 2014

Semiconducting transition metal oxides journal, June 2015

Generalized Gradient Approximation Made Simple journal, October 1996

Sputter-deposition and characterization of paramelaconite journal, July 2003

Origins of the p -type nature and cation deficiency in Cu 2 O and related materials journal, July 2007

Electronic structure and spectra of CuO journal, January 2014

Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103 journal, January 1985

Tuning the structure and preferred orientation in reactively sputtered copper oxide thin films journal, April 2015

Atomic Layer Deposited Gallium Oxide Buffer Layer Enables 1.2 V Open-Circuit Voltage in Cuprous Oxide Solar Cells journal, May 2014

Optical gap of CuO journal, July 1995

Unoccupied electronic structure and core-hole effects in the x-ray-absorption spectra of Cu 2 O journal, February 1992

Linear and Nonlinear Excitonic Absorption and Photoluminescence Spectra in Cu2O: Line Shape Analysis and Exciton Drift journal, April 1998

Studies of copper valence states with Cu L 3 x-ray-absorption spectroscopy journal, January 1989

Radiationless Raman versus Auger behavior at the Cu L 3 resonance of CuO and Cu 2 O journal, February 2000

Non-equilibrium alloying controls optoelectronic properties in Cu 2 O thin films for photovoltaic absorber applications journal, March 2015

Core-Level Binding-Energy Shifts in Metals journal, April 1978

Transport, Analyte Detection, and Opto-Electronic Response of p-Type CuO Nanowires journal, January 2010

Resonant photo- and Auger emission at the 3 p threshold of Cu, Cu 2 O, and CuO journal, July 1982

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

Observation of Charge Stripes in Cupric Oxide journal, December 2000

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Oxidation state and chemical shift investigation in transition metal oxides by EELS journal, May 2012

Electronic structure, lattice dynamics and thermodynamic stability of paramelaconite Cu4O3 journal, November 2014

Phthalocyanine dimers in a blend: Spectroscopic and theoretical studies of MnPc δ + /F 16 CoPc δ − journal, January 2013

Band structure and phase stability of the copper oxides Cu 2 O, CuO, and Cu 4 O 3 journal, March 2013

Magnetism in cupric oxide journal, May 1988

Ionization Potentials of Solids: The Importance of Vertex Corrections journal, March 2014

Fabrication of ZnO/Cu2O heterojunctions in atmospheric conditions: Improved interface quality and solar cell performance journal, April 2015

LSDA + U study of cupric oxide: Electronic structure and native point defects journal, June 2006

Exchange and Correlation Effects in Electronic Excitations of Cu 2 O journal, December 2006

Electron Energy-Loss Spectroscopy in the Electron Microscope book, January 2011

Étude spectrophotométrique de l'absorption bleue et violette de Cu2O journal, January 1966

Transmittance enhancement and optical band gap widening of Cu 2 O thin films after air annealing journal, February 2014

All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO journal, September 2004

Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections journal, December 2007

Experimental and theoretical contributions to the determination of optical properties of synthetic paramelaconite journal, March 2007

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies journal, March 2012

CuO nanostructures: Synthesis, characterization, growth mechanisms, fundamental properties, and applications journal, March 2014

Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A G W study journal, January 2015

On-site interband excitations in resonant inelastic x-ray scattering from Cu 2 O journal, April 2008

Quantum Efficiency and Bandgap Analysis for Combinatorial Photovoltaics: Sorting Activity of Cu–O Compounds in All-Oxide Device Libraries journal, January 2014

Etude spectrophotometrique des spectres continus de Cu2O a diverses temperatures journal, May 1961

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal, August 1965

Importance of reference Hamiltonians containing exact exchange for accurate one-shot G W calculations of Cu 2 O journal, June 2012

Photoemission study of CuO and Cu 2 O single crystals journal, November 1990

Band-structure calculations for the 3 d transition metal oxides in G W journal, February 2013

Cuprite, paramelaconite and tenorite films deposited by reactive magnetron sputtering journal, April 2003

Controlling the preferred orientation in sputter-deposited Cu2O thin films: Influence of the initial growth stage and homoepitaxial growth mechanism journal, September 2014

A photoelectrochemical determination of the position of the conduction and valence band edges of p ‐type CuO journal, February 1982

Thorough Characterization of Sputtered CuO Thin Films Used as Conversion Material Electrodes for Lithium Batteries journal, February 2014

Predictive G W calculations using plane waves and pseudopotentials journal, August 2014

Giant Rydberg excitons in the copper oxide Cu2O journal, October 2014

Berry-phase treatment of the homogeneous electric field perturbation in insulators journal, March 2001

Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements journal, January 2014

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO journal, June 2009

Binary copper oxide semiconductors: From materials towards devices journal, June 2012

Electronic structure of Cu 2 O and CuO journal, December 1988

Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu 2 − δ O journal, January 2009

Implementation and performance of the frequency-dependent G W method within the PAW framework journal, July 2006

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction journal, April 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

Predictive GW calculations using plane waves and pseudopotentials text, January 2014

All-electron self-consistent GW approximation: Application to Si, MnO, and NiO text, January 2003

Structural and Opto-electronic characterization of CuO thin films prepared by DC reactive magnetron sputtering journal, February 2020

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery journal, January 2019

Electronic origin of hydrogen storage in MOF-covered palladium nanocubes investigated by synchrotron X-rays journal, October 2018

Wurtzite CoO: a direct band gap oxide suitable for a photovoltaic absorber journal, January 2018

A comparative test of different density functionals for calculations of NH 3 -SCR over Cu-Chabazite journal, January 2019

Metal oxide nanostructures for sensor applications journal, March 2019

Effect of annealing temperature on physical characteristics of CuO films deposited by sol-gel spin coating journal, September 2019

The influence of the Cu 2 O deposition method on the structure, morphology and photoresponse of the ordered TiO 2 NTs/Cu 2 O heterojunction journal, December 2019

Density functional theory study explaining the underperformance of copper oxides as photovoltaic absorbers journal, January 2019

The Phase Evolution and Physical Properties of Binary Copper Oxide Thin Films Prepared by Reactive Magnetron Sputtering journal, July 2018

Title: Electronic structures of $C u_{2} O, C u_{4} O_{3}$ , and CuO: A joint experimental and theoretical study

Dielectric properties and excitons for extended systems from hybrid functionals
journal, September 2008

Impact of incorporating sodium into polycrystalline p-type Cu ₂ O for heterojunction solar cell applications
journal, November 2014

Semiconducting transition metal oxides
journal, June 2015

Generalized Gradient Approximation Made Simple
journal, October 1996

Sputter-deposition and characterization of paramelaconite
journal, July 2003

Origins of the $p$ -type nature and cation deficiency in ${Cu}_{2} O$ and related materials
journal, July 2007

Electronic structure and spectra of CuO
journal, January 2014

Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103
journal, January 1985

Tuning the structure and preferred orientation in reactively sputtered copper oxide thin films
journal, April 2015

Atomic Layer Deposited Gallium Oxide Buffer Layer Enables 1.2 V Open-Circuit Voltage in Cuprous Oxide Solar Cells
journal, May 2014

Optical gap of CuO
journal, July 1995

Unoccupied electronic structure and core-hole effects in the x-ray-absorption spectra of ${Cu}_{2}$ O
journal, February 1992

Linear and Nonlinear Excitonic Absorption and Photoluminescence Spectra in Cu2O: Line Shape Analysis and Exciton Drift
journal, April 1998

Studies of copper valence states with Cu $L_{3}$ x-ray-absorption spectroscopy
journal, January 1989

Radiationless Raman versus Auger behavior at the Cu $L_{3}$ resonance of CuO and ${Cu}_{2} O$
journal, February 2000

Non-equilibrium alloying controls optoelectronic properties in Cu ₂ O thin films for photovoltaic absorber applications
journal, March 2015

Core-Level Binding-Energy Shifts in Metals
journal, April 1978

Transport, Analyte Detection, and Opto-Electronic Response of p-Type CuO Nanowires
journal, January 2010

Resonant photo- and Auger emission at the $3 p$ threshold of Cu, ${Cu}_{2}$ O, and CuO
journal, July 1982

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

Observation of Charge Stripes in Cupric Oxide
journal, December 2000

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Oxidation state and chemical shift investigation in transition metal oxides by EELS
journal, May 2012

Electronic structure, lattice dynamics and thermodynamic stability of paramelaconite Cu4O3
journal, November 2014

Phthalocyanine dimers in a blend: Spectroscopic and theoretical studies of MnPc ^{δ +} /F ₁₆ CoPc ^{δ −}
journal, January 2013

Band structure and phase stability of the copper oxides Cu $_{2}$ O, CuO, and Cu $_{4}$ O $_{3}$
journal, March 2013

Magnetism in cupric oxide
journal, May 1988

Ionization Potentials of Solids: The Importance of Vertex Corrections
journal, March 2014

Fabrication of ZnO/Cu2O heterojunctions in atmospheric conditions: Improved interface quality and solar cell performance
journal, April 2015

$LSDA + U$ study of cupric oxide: Electronic structure and native point defects
journal, June 2006

Exchange and Correlation Effects in Electronic Excitations of ${Cu}_{2} O$
journal, December 2006

Electron Energy-Loss Spectroscopy in the Electron Microscope
book, January 2011

Étude spectrophotométrique de l'absorption bleue et violette de Cu2O
journal, January 1966

Transmittance enhancement and optical band gap widening of Cu ₂ O thin films after air annealing
journal, February 2014

All-Electron Self-Consistent $G W$ Approximation: Application to Si, MnO, and NiO
journal, September 2004

Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
journal, December 2007

Experimental and theoretical contributions to the determination of optical properties of synthetic paramelaconite
journal, March 2007

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012

CuO nanostructures: Synthesis, characterization, growth mechanisms, fundamental properties, and applications
journal, March 2014

Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A $G W$ study
journal, January 2015

On-site interband excitations in resonant inelastic x-ray scattering from ${Cu}_{2} O$
journal, April 2008

Quantum Efficiency and Bandgap Analysis for Combinatorial Photovoltaics: Sorting Activity of Cu–O Compounds in All-Oxide Device Libraries
journal, January 2014

Etude spectrophotometrique des spectres continus de Cu2O a diverses temperatures
journal, May 1961

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965

Importance of reference Hamiltonians containing exact exchange for accurate one-shot $G W$ calculations of Cu $_{2}$ O
journal, June 2012

Photoemission study of CuO and ${Cu}_{2}$ O single crystals
journal, November 1990

Band-structure calculations for the 3 $d$ transition metal oxides in $G W$
journal, February 2013

Cuprite, paramelaconite and tenorite films deposited by reactive magnetron sputtering
journal, April 2003

Controlling the preferred orientation in sputter-deposited Cu2O thin films: Influence of the initial growth stage and homoepitaxial growth mechanism
journal, September 2014

A photoelectrochemical determination of the position of the conduction and valence band edges of p ‐type CuO
journal, February 1982

Thorough Characterization of Sputtered CuO Thin Films Used as Conversion Material Electrodes for Lithium Batteries
journal, February 2014

Predictive $G W$ calculations using plane waves and pseudopotentials
journal, August 2014

Giant Rydberg excitons in the copper oxide Cu2O
journal, October 2014

Berry-phase treatment of the homogeneous electric field perturbation in insulators
journal, March 2001

Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements
journal, January 2014

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO
journal, June 2009

Binary copper oxide semiconductors: From materials towards devices
journal, June 2012

Electronic structure of ${Cu}_{2}$ O and CuO
journal, December 1988

Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of ${Cu}_{2 - δ} O$
journal, January 2009

Implementation and performance of the frequency-dependent $G W$ method within the PAW framework
journal, July 2006

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Predictive GW calculations using plane waves and pseudopotentials
text, January 2014

All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
text, January 2003

Structural and Opto-electronic characterization of CuO thin films prepared by DC reactive magnetron sputtering
journal, February 2020

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery
journal, January 2019

Electronic origin of hydrogen storage in MOF-covered palladium nanocubes investigated by synchrotron X-rays
journal, October 2018

Wurtzite CoO: a direct band gap oxide suitable for a photovoltaic absorber
journal, January 2018

A comparative test of different density functionals for calculations of NH ₃ -SCR over Cu-Chabazite
journal, January 2019

Metal oxide nanostructures for sensor applications
journal, March 2019

Effect of annealing temperature on physical characteristics of CuO films deposited by sol-gel spin coating
journal, September 2019

The influence of the Cu ₂ O deposition method on the structure, morphology and photoresponse of the ordered TiO ₂ NTs/Cu ₂ O heterojunction
journal, December 2019

Density functional theory study explaining the underperformance of copper oxides as photovoltaic absorbers
journal, January 2019

The Phase Evolution and Physical Properties of Binary Copper Oxide Thin Films Prepared by Reactive Magnetron Sputtering
journal, July 2018