X-ray spectroscopic study of the electronic structure of CuCrO(2)

T Arnold, D J Payne, A Bourlange, J P Hu, R G Egdell, L F J Piper, L Colakerol, A Masi, P A Glans, T Learmonth, K E Smith, J Guo, D O Scanlon, Aron Walsh, Benjamin Morgan, G W Watson

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Abstract

The electronic structure of the p-type transparent conducting oxide CuCrO(2) has been studied by x-ray photoemission, x-ray absorption, and x-ray emission spectroscopies. The upper part of the valence band derives mainly from Cu 3d and Cr 3d states while the lower valence-band states are of dominant O 2p atomic character, but with pronounced mutual hybridization among Cu 3d, Cr 3d, and O 2p states. Site specific electronic excitations have been studied by resonant inelastic x-ray scattering at the Cu L and Cr L edges. Inelastic loss at the Cu L edge is dominated by on-site interband excitations similar to those found in Cu(2)O, while at the Cr L edge localized excitations arising from ligand field splitting of the Cr 3d levels are observed. Mg doping on the Cr sites in CuCrO(2) is shown to lead to a pronounced shift in the Fermi level toward the edge of the valence band. The experimental data are compared to electronic structure calculations on CuCrO(2) carried out using density-functional methods corrected for onsite Coulomb repulsion.
Original languageEnglish
Article number075102
JournalPhysical Review B
Volume79
Issue number7
DOIs
Publication statusPublished - 2009

Keywords

  • magnesium
  • valence bands
  • density functional theory
  • delafossite structure
  • synchrotron-radiation
  • electrical-conduction
  • semiconductor doping
  • crystal-structure
  • Fermi level
  • X-ray emission spectra
  • transparent oxides
  • thin-films
  • semiconductor materials
  • X-ray
  • pulsed-laser deposition
  • copper compounds
  • absorption spectra
  • X-ray photoelectron spectra
  • cr2o3
  • photoemission
  • optoelectronic properties

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    Arnold, T., Payne, D. J., Bourlange, A., Hu, J. P., Egdell, R. G., Piper, L. F. J., Colakerol, L., Masi, A., Glans, P. A., Learmonth, T., Smith, K. E., Guo, J., Scanlon, D. O., Walsh, A., Morgan, B., & Watson, G. W. (2009). X-ray spectroscopic study of the electronic structure of CuCrO(2). Physical Review B, 79(7), [075102]. https://doi.org/10.1103/PhysRevB.79.075102