Re-evaluation of experimental measurements for the validation of electronic band structure calculations for LiFePO4 and FePO4
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Description
Experimental measurements used to validate previous electronic band structure calculations for olivine LiFePO4 and its delithiated phase, FePO4, have been re-investigated in this study. Experimental band gaps of LiFePO4 and FePO4 have been determined to be 6.34 eV and 3.2 eV by electron energy loss spectroscopy (EELS) and UV-Vis-NIR diffusion reflectance spectroscopy, respectively. X-ray photoemission (XPS) and Raman spectroscopy show that the surfaces of very carefully synthesized LiFePO4 display Li-depletion, which affects optical reflectance determinations. Based on these experimental measurements, functionals for density functional theory (DFT) calculations of the electronic properties have been revisited. Overall, electronic structures of LiFePO4 and FePO4 calculated using sXLDA show the best self-consistent match to combined experimentally determined parameters. Furthermore, the open-circuit voltages of the LiFePO4 half-cell have been interpreted in terms of both Fermi levels and Gibbs free energies, which provides additional support for the electronic band structures determined by this research.
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ID Code: | 124230 | ||||
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Item Type: | Contribution to Journal (Journal Article) | ||||
Refereed: | Yes | ||||
ORCID iD: |
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Measurements or Duration: | 13 pages | ||||
Keywords: | Battery material, band gap shift, electronic band structure, optical reflectance, surface delithiation | ||||
DOI: | 10.1039/c8ra09154d | ||||
ISSN: | 2046-2069 | ||||
Pure ID: | 33445187 | ||||
Divisions: | Past > Institutes > Institute for Future Environments Past > QUT Faculties & Divisions > Science & Engineering Faculty |
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Funding Information: | Yin Zhang would like to acknowledge CSIRO for the studentship, and the involvement of CRRC and the Rail Manufacturing Cooperative Research Centre (funded jointly by participating rail organisations and the Australian Federal Government's Cooperative Research Centres Program). The experimental data reported in this paper were obtained at the Central Analytical Research Facility operated by the Institute for Future Environments, Queensland University of Technology (QUT), Brisbane, Australia. Computational resources and services used in this work were provided by the HPC and Research Support Group, QUT. The authors would like to acknowledge Mr Llew Rintoul, QUT, for the assistance of Raman spectroscopy and Prof. Ian Mackinnon, QUT, for the critical review of the manuscript. | ||||
Copyright Owner: | Consult author(s) regarding copyright matters | ||||
Copyright Statement: | This work is covered by copyright. Unless the document is being made available under a Creative Commons Licence, you must assume that re-use is limited to personal use and that permission from the copyright owner must be obtained for all other uses. If the document is available under a Creative Commons License (or other specified license) then refer to the Licence for details of permitted re-use. It is a condition of access that users recognise and abide by the legal requirements associated with these rights. If you believe that this work infringes copyright please provide details by email to qut.copyright@qut.edu.au | ||||
Deposited On: | 11 Jan 2019 01:33 | ||||
Last Modified: | 18 Jul 2024 13:08 |
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