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

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

Journal Article · Wed Dec 14 04:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.245418· OSTI ID:1340646

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

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.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1340646

Alternate ID(s):: OSTI ID: 1335728
OSTI ID: 1388580

Report Number(s):: NREL/JA--5K00-66348

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 24 Vol. 94; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (66)

Linear and Nonlinear Excitonic Absorption and Photoluminescence Spectra in Cu2O: Line Shape Analysis and Exciton Drift Jolk, A.; Klingshirn, C. F. physica status solidi (b), Vol. 206, Issue 2 https://doi.org/10.1002/(SICI)1521-3951(199804)206:2%3c841::AID-PSSB841%3e3.0.CO;2-N	journal	April 1998
Atomic Layer Deposited Gallium Oxide Buffer Layer Enables 1.2 V Open-Circuit Voltage in Cuprous Oxide Solar Cells Lee, Yun Seog; Chua, Danny; Brandt, Riley E. Advanced Materials, Vol. 26, Issue 27 https://doi.org/10.1002/adma.201401054	journal	May 2014
Binary copper oxide semiconductors: From materials towards devices Meyer, B. K.; Polity, A.; Reppin, D. physica status solidi (b), Vol. 249, Issue 8 https://doi.org/10.1002/pssb.201248128	journal	June 2012
Electron Energy-Loss Spectroscopy in the Electron Microscope Egerton, R. F. https://doi.org/10.1007/978-1-4419-9583-4	book	January 2011
Electron Energy-Loss Spectroscopy in the Electron Microscope Egerton, Ray F. Springer New York, NY https://doi.org/10.1007/978-1-4615-6887-2	book	January 1995
Etude spectrophotometrique des spectres continus de Cu2O a diverses temperatures Grun, J. B.; Sieskind, M.; Nikitine, S. Journal of Physics and Chemistry of Solids, Vol. 19, Issue 3-4 https://doi.org/10.1016/0022-3697(61)90028-2	journal	May 1961
Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103 Yeh, J. J.; Lindau, I. Atomic Data and Nuclear Data Tables, Vol. 32, Issue 1 https://doi.org/10.1016/0092-640X(85)90016-6	journal	January 1985
Cuprite, paramelaconite and tenorite films deposited by reactive magnetron sputtering Pierson, J. F.; Thobor-Keck, A.; Billard, A. Applied Surface Science, Vol. 210, Issue 3-4 https://doi.org/10.1016/S0169-4332(03)00108-9	journal	April 2003
Controlling the preferred orientation in sputter-deposited Cu2O thin films: Influence of the initial growth stage and homoepitaxial growth mechanism Wang, Y.; Ghanbaja, J.; Soldera, F. Acta Materialia, Vol. 76 https://doi.org/10.1016/j.actamat.2014.05.008	journal	September 2014
Tuning the structure and preferred orientation in reactively sputtered copper oxide thin films Wang, Y.; Ghanbaja, J.; Soldera, F. Applied Surface Science, Vol. 335 https://doi.org/10.1016/j.apsusc.2015.02.028	journal	April 2015
Experimental and theoretical contributions to the determination of optical properties of synthetic paramelaconite Pierson, J. F.; Duverger, E.; Banakh, O. Journal of Solid State Chemistry, Vol. 180, Issue 3 https://doi.org/10.1016/j.jssc.2006.12.028	journal	March 2007
Electronic structure, lattice dynamics and thermodynamic stability of paramelaconite Cu4O3 Debbichi, Lamjed; Marco de Lucas, Maria C.; Krüger, Peter Materials Chemistry and Physics, Vol. 148, Issue 1-2 https://doi.org/10.1016/j.matchemphys.2014.07.046	journal	November 2014
CuO nanostructures: Synthesis, characterization, growth mechanisms, fundamental properties, and applications Zhang, Qiaobao; Zhang, Kaili; Xu, Daguo Progress in Materials Science, Vol. 60 https://doi.org/10.1016/j.pmatsci.2013.09.003	journal	March 2014
Fabrication of ZnO/Cu2O heterojunctions in atmospheric conditions: Improved interface quality and solar cell performance Ievskaya, Y.; Hoye, R. L. Z.; Sadhanala, A. Solar Energy Materials and Solar Cells, Vol. 135 https://doi.org/10.1016/j.solmat.2014.09.018	journal	April 2015
Oxidation state and chemical shift investigation in transition metal oxides by EELS Tan, Haiyan; Verbeeck, Jo; Abakumov, Artem Ultramicroscopy, Vol. 116 https://doi.org/10.1016/j.ultramic.2012.03.002	journal	May 2012
Thorough Characterization of Sputtered CuO Thin Films Used as Conversion Material Electrodes for Lithium Batteries Pecquenard, Brigitte; Le Cras, Frédéric; Poinot, Delphine ACS Applied Materials & Interfaces, Vol. 6, Issue 5 https://doi.org/10.1021/am4055386	journal	February 2014
Quantum Efficiency and Bandgap Analysis for Combinatorial Photovoltaics: Sorting Activity of Cu–O Compounds in All-Oxide Device Libraries Anderson, Assaf Y.; Bouhadana, Yaniv; Barad, Hannah-Noa ACS Combinatorial Science, Vol. 16, Issue 2 https://doi.org/10.1021/co3001583	journal	January 2014
Transport, Analyte Detection, and Opto-Electronic Response of p-Type CuO Nanowires Hansen, Benjamin J.; Kouklin, Nikolai; Lu, Ganhua The Journal of Physical Chemistry C, Vol. 114, Issue 6 https://doi.org/10.1021/jp908850j	journal	January 2010
Giant Rydberg excitons in the copper oxide Cu2O Kazimierczuk, T.; Fröhlich, D.; Scheel, S. Nature, Vol. 514, Issue 7522 https://doi.org/10.1038/nature13832	journal	October 2014
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15925-2	journal	April 2020
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Étude spectrophotométrique de l'absorption bleue et violette de Cu2O Daunois, A.; Deiss, J. L.; Meyer, B. Journal de Physique, Vol. 27, Issue 3-4 https://doi.org/10.1051/jphys:01966002703-4014200	journal	January 1966
A photoelectrochemical determination of the position of the conduction and valence band edges of p ‐type CuO Koffyberg, F. P.; Benko, F. A. Journal of Applied Physics, Vol. 53, Issue 2 https://doi.org/10.1063/1.330567	journal	February 1982
Phthalocyanine dimers in a blend: Spectroscopic and theoretical studies of MnPc ^{δ +} /F ₁₆ CoPc ^{δ −} Lindner, Susi; Mahns, Benjamin; König, Andreas The Journal of Chemical Physics, Vol. 138, Issue 2 https://doi.org/10.1063/1.4774060	journal	January 2013
Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements Pascal, Tod A.; Boesenberg, Ulrike; Kostecki, Robert The Journal of Chemical Physics, Vol. 140, Issue 3 https://doi.org/10.1063/1.4856835	journal	January 2014
Transmittance enhancement and optical band gap widening of Cu ₂ O thin films after air annealing Wang, Y.; Miska, P.; Pilloud, D. Journal of Applied Physics, Vol. 115, Issue 7 https://doi.org/10.1063/1.4865957	journal	February 2014
Impact of incorporating sodium into polycrystalline p-type Cu ₂ O for heterojunction solar cell applications Minami, Tadatsugu; Nishi, Yuki; Miyata, Toshihiro Applied Physics Letters, Vol. 105, Issue 21 https://doi.org/10.1063/1.4902879	journal	November 2014
Non-equilibrium alloying controls optoelectronic properties in Cu ₂ O thin films for photovoltaic absorber applications Zakutayev, A.; Stevanovic, V.; Lany, S. Applied Physics Letters, Vol. 106, Issue 12 https://doi.org/10.1063/1.4914974	journal	March 2015
Magnetism in cupric oxide Forsyth, J. B.; Brown, P. J.; Wanklyn, B. M. Journal of Physics C: Solid State Physics, Vol. 21, Issue 15 https://doi.org/10.1088/0022-3719/21/15/023	journal	May 1988
Semiconducting transition metal oxides Lany, Stephan Journal of Physics: Condensed Matter, Vol. 27, Issue 28 https://doi.org/10.1088/0953-8984/27/28/283203	journal	June 2015
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Resonant photo- and Auger emission at the 3 p threshold of Cu, Cu 2 O, and CuO Thuler, M. R.; Benbow, R. L.; Hurych, Z. Physical Review B, Vol. 26, Issue 2 https://doi.org/10.1103/PhysRevB.26.669	journal	July 1982
Electronic structure of Cu 2 O and CuO Ghijsen, J.; Tjeng, L. H.; van Elp, J. Physical Review B, Vol. 38, Issue 16 https://doi.org/10.1103/PhysRevB.38.11322	journal	December 1988
Studies of copper valence states with Cu L 3 x-ray-absorption spectroscopy Grioni, M.; Goedkoop, J. B.; Schoorl, R. Physical Review B, Vol. 39, Issue 3 https://doi.org/10.1103/PhysRevB.39.1541	journal	January 1989
Photoemission study of CuO and Cu 2 O single crystals Shen, Z. -X.; List, R. S.; Dessau, D. S. Physical Review B, Vol. 42, Issue 13 https://doi.org/10.1103/PhysRevB.42.8081	journal	November 1990
Unoccupied electronic structure and core-hole effects in the x-ray-absorption spectra of Cu 2 O Grioni, M.; van Acker, J. F.; Czyžyk, M. T. Physical Review B, Vol. 45, Issue 7 https://doi.org/10.1103/PhysRevB.45.3309	journal	February 1992
Optical gap of CuO Marabelli, F.; Parravicini, G. B.; Salghetti-Drioli, F. Physical Review B, Vol. 52, Issue 3 https://doi.org/10.1103/PhysRevB.52.1433	journal	July 1995
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Radiationless Raman versus Auger behavior at the Cu L 3 resonance of CuO and Cu 2 O Finazzi, M.; Ghiringhelli, G.; Tjernberg, O. Physical Review B, Vol. 61, Issue 7 https://doi.org/10.1103/PhysRevB.61.4629	journal	February 2000
Berry-phase treatment of the homogeneous electric field perturbation in insulators Nunes, R. W.; Gonze, Xavier Physical Review B, Vol. 63, Issue 15 https://doi.org/10.1103/PhysRevB.63.155107	journal	March 2001
LSDA + U study of cupric oxide: Electronic structure and native point defects Wu, Dangxin; Zhang, Qiming; Tao, Meng Physical Review B, Vol. 73, Issue 23 https://doi.org/10.1103/PhysRevB.73.235206	journal	June 2006
Implementation and performance of the frequency-dependent G W method within the PAW framework Shishkin, M.; Kresse, G. Physical Review B, Vol. 74, Issue 3 https://doi.org/10.1103/PhysRevB.74.035101	journal	July 2006
Origins of the p -type nature and cation deficiency in Cu 2 O and related materials Raebiger, Hannes; Lany, Stephan; Zunger, Alex Physical Review B, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevB.76.045209	journal	July 2007
On-site interband excitations in resonant inelastic x-ray scattering from Cu 2 O Hu, J. P.; Payne, D. J.; Egdell, R. G. Physical Review B, Vol. 77, Issue 15 https://doi.org/10.1103/PhysRevB.77.155115	journal	April 2008
Dielectric properties and excitons for extended systems from hybrid functionals Paier, Joachim; Marsman, Martijn; Kresse, Georg Physical Review B, Vol. 78, Issue 12 https://doi.org/10.1103/PhysRevB.78.121201	journal	September 2008
Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu 2 − δ O Soon, Aloysius; Cui, Xiang-Yuan; Delley, Bernard Physical Review B, Vol. 79, Issue 3 https://doi.org/10.1103/PhysRevB.79.035205	journal	January 2009
Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO Rödl, C.; Fuchs, F.; Furthmüller, J. Physical Review B, Vol. 79, Issue 23 https://doi.org/10.1103/PhysRevB.79.235114	journal	June 2009
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115104	journal	March 2012
Importance of reference Hamiltonians containing exact exchange for accurate one-shot G W calculations of Cu 2 O Isseroff, Leah Y.; Carter, Emily A. Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235142	journal	June 2012
Band-structure calculations for the 3 d transition metal oxides in G W Lany, Stephan Physical Review B, Vol. 87, Issue 8 https://doi.org/10.1103/PhysRevB.87.085112	journal	February 2013
Band structure and phase stability of the copper oxides Cu 2 O, CuO, and Cu 4 O 3 Heinemann, Markus; Eifert, Bianca; Heiliger, Christian Physical Review B, Vol. 87, Issue 11 https://doi.org/10.1103/PhysRevB.87.115111	journal	March 2013
Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation Peng, Haowei; Lany, Stephan Physical Review B, Vol. 87, Issue 17 https://doi.org/10.1103/PhysRevB.87.174113	journal	May 2013
Predictive G W calculations using plane waves and pseudopotentials Klimeš, Jiří; Kaltak, Merzuk; Kresse, Georg Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075125	journal	August 2014
Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A G W study Rödl, Claudia; Sottile, Francesco; Reining, Lucia Physical Review B, Vol. 91, Issue 4 https://doi.org/10.1103/PhysRevB.91.045102	journal	January 2015
Ionization Potentials of Solids: The Importance of Vertex Corrections Grüneis, Andreas; Kresse, Georg; Hinuma, Yoyo Physical Review Letters, Vol. 112, Issue 9 https://doi.org/10.1103/PhysRevLett.112.096401	journal	March 2014
Core-Level Binding-Energy Shifts in Metals Williams, A. R.; Lang, N. D. Physical Review Letters, Vol. 40, Issue 14 https://doi.org/10.1103/PhysRevLett.40.954	journal	April 1978
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Observation of Charge Stripes in Cupric Oxide Zheng, X. G.; Xu, C. N.; Tomokiyo, Y. Physical Review Letters, Vol. 85, Issue 24 https://doi.org/10.1103/PhysRevLett.85.5170	journal	December 2000
All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO Faleev, Sergey V.; van Schilfgaarde, Mark; Kotani, Takao Physical Review Letters, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevLett.93.126406	journal	September 2004
Exchange and Correlation Effects in Electronic Excitations of Cu 2 O Bruneval, Fabien; Vast, Nathalie; Reining, Lucia Physical Review Letters, Vol. 97, Issue 26 https://doi.org/10.1103/PhysRevLett.97.267601	journal	December 2006
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections Shishkin, M.; Marsman, M.; Kresse, G. Physical Review Letters, Vol. 99, Issue 24 https://doi.org/10.1103/PhysRevLett.99.246403	journal	December 2007
Electronic structure and spectra of CuO Ekuma, C. E.; Anisimov, V. I.; Moreno, J. The European Physical Journal B, Vol. 87, Issue 1 https://doi.org/10.1140/epjb/e2013-40949-5	journal	January 2014
Sputter-deposition and characterization of paramelaconite Blobaum, K. J.; Van Heerden, D.; Wagner, A. J. Journal of Materials Research, Vol. 18, Issue 7 https://doi.org/10.1557/JMR.2003.0212	journal	July 2003
Predictive GW calculations using plane waves and pseudopotentials Klimeš, Jiří; Kaltak, Merzuk; Kresse, Georg arXiv https://doi.org/10.48550/arxiv.1404.3101	text	January 2014
All-electron self-consistent GW approximation: Application to Si, MnO, and NiO Faleev, Sergey V.; van Schilfgaarde, Mark; Kotani, Takao arXiv https://doi.org/10.48550/arxiv.cond-mat/0310677	text	January 2003

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