skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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 Cu 2O, CuO, and the metastable mixed-valence oxide Cu 4O 3. 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, Cu 4O 3) 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 Cu 4O 3, respectively. This comparison also points towards surface oxidation and reduction effects that can complicate the interpretation of the photoemission spectra.

Authors:
 [1];  [2];  [1];  [1];  [3];  [4];  [1];  [4];  [1]
  1. Univ. of Lorraine, Nancy (France). Inst. of Jean Lamour
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  3. Xiangtan Univ. (China). Dept. of Physics
  4. Saarland Univ., Saarbrucken (Germany). Dept. of Materials Science
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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.
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. doi:10.1103/PhysRevB.94.245418.
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. doi:10.1103/PhysRevB.94.245418. https://www.osti.gov/servlets/purl/1340646.
@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 = {2016},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

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


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

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505