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Valence-band orbital character of CdO : a synchrotron-radiation photoelectron spectroscopy and density functional theory study
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Mudd, James J., Lee, Tien-Lin, Muñoz-Sanjosé, V., Zúñiga-Pérez, Jésus, Payne, D. J., Egdell, R. G. and McConville, C. F. (Chris F.) (2014) Valence-band orbital character of CdO : a synchrotron-radiation photoelectron spectroscopy and density functional theory study. Physical Review B (Condensed Matter and Materials Physics), Volume 89 (Number 16). 165305 . doi:10.1103/PhysRevB.89.165305
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Official URL: http://dx.doi.org/10.1103/PhysRevB.89.165305
Abstract
N-type CdO is a transparent conducting oxide (TCO) which has promise in a number of areas including solar cell applications. In order to realize this potential a detailed knowledge of the electronic structure of the material is essential. In particular, standard density functional theory (DFT) methods struggle to accurately predict fundamental material properties such as the band gap. This is largely due to the underestimation of the Cd 4d binding energy, which results in a strong hybridization with the valence-band (VB) states. In order to test theoretical approaches, comparisons to experiment need to be made. Here, synchrotron-radiation photoelectron spectroscopy (SR-PES) measurements are presented, and comparison with three theoretical approaches are made. In particular the position of the Cd 4d state is measured with hard x-ray PES, and the orbital character of the VB is probed by photon energy dependent measurements. It is found that LDA + U using a theoretical U value of 2.34 eV is very successful in predicting the position of the Cd 4d state. The VB photon energy dependence reveals the O 2p photoionization cross section is underestimated at higher photon energies, and that an orbital contribution from Cd 5p is underestimated by all the DFT approaches.
| Item Type: | Journal Article | ||||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science > Physics | ||||||||
| Library of Congress Subject Headings (LCSH): | Transition metal oxides, Density functionals, Synchrotron radiation, Photoelectron spectroscopy | ||||||||
| Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||||
| Publisher: | American Physical Society | ||||||||
| ISSN: | 1098-0121 | ||||||||
| Official Date: | 11 April 2014 | ||||||||
| Dates: |
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| Volume: | Volume 89 | ||||||||
| Number: | Number 16 | ||||||||
| Article Number: | 165305 | ||||||||
| DOI: | 10.1103/PhysRevB.89.165305 | ||||||||
| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Access rights to Published version: | Open Access | ||||||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), Universitat de Valencia, Generalitat Valenciana, University of Warwick. Science City Research Alliance, European Regional Development Fund (ERDF) | ||||||||
| Grant number: | TEC2011-28076-C02-02 (UdV), Prometeo/2011-035 (GV), ISIC/2012/008 (GV), |
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