Electronic Structures of Cu2O,Cu4O3, and CuO: A Joint Experimental and Theoretical Study

Stephan Lany, Y. Wang, J. Ghanbaja, Y. Fagot, Y. Chen, F. Soldera, D. Horwart, F. Mücklich, J. Pierson

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219 Scopus Citations

Abstract

A joint experimental and theoretical study is presented 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. The experimental results are compared 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.

Original languageAmerican English
Article numberArticle No. 245418
Number of pages10
JournalPhysical Review B
Volume94
Issue number24
DOIs
StatePublished - 14 Dec 2016

Bibliographical note

Publisher Copyright:
© 2016 American Physical Society.

NREL Publication Number

  • NREL/JA-5K00-66348

Keywords

  • many body perturbation theory
  • photoemission

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