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

Journal Article · 13 December 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.

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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

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

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