Journal
PHYSICAL REVIEW B
Volume 79, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.075102
Keywords
copper compounds; density functional theory; Fermi level; magnesium; semiconductor doping; semiconductor materials; valence bands; X-ray absorption spectra; X-ray emission spectra; X-ray photoelectron spectra
Funding
- EPSRC [GR/S94148, EP/E025722/1]
- U.S. Department of Energy [DE- FG02-98ER45680, DE-AC02-05CH11231, DEAC0298CH10886]
- Donors of the American Chemical Society Petroleum Research Fund
- Science Foundation Ireland [06/IN.1/I92]
- U.S. Department of Energy (DOE) [DE-FG02-98ER45680] Funding Source: U.S. Department of Energy (DOE)
- EPSRC [EP/E025722/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/E025722/1] Funding Source: researchfish
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The electronic structure of the p-type transparent conducting oxide CuCrO2 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 Cu2O, 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 CuCrO2 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 CuCrO2 carried out using density-functional methods corrected for onsite Coulomb repulsion.
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