2024-03-29T12:00:24Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/951032016-02-18T02:55:38Zcom_10261_115com_10261_3col_10261_368
DIGITAL.CSIC
author
Johnson, Philip S.
author
Cook, Peter L.
author
Zegkinoglou, Ioannis
author
García-Lastra, J. M.
author
Rubio, Angel
author
Ruther, Rose E.
author
Hamers, Robert J.
author
Himpsel, F. J.
funder
National Science Foundation (US)
funder
Department of Energy (US)
funder
European Research Council
funder
European Commission
funder
Eusko Jaurlaritza
funder
Universidad del País Vasco
2014-04-07T11:45:23Z
2014-04-07T11:45:23Z
2013
Journal of Chemical Physics 138(4): 044709 (2013)
http://hdl.handle.net/10261/95103
10.1063/1.4788617
http://dx.doi.org/10.13039/100000001http://dx.doi.org/10.13039/501100000781http://dx.doi.org/10.13039/501100000780http://dx.doi.org/10.13039/100000015http://dx.doi.org/10.13039/501100003086
In order to explore whether Ru can be replaced by inexpensive Fe in dye molecules for solar cells, the differences in the electronic structure of Fe- and Ru-based dyes are investigated by X-ray absorption spectroscopy and first-principles calculations. Molecules with the metal in a sixfold, octahedral N cage, such as tris(bipyridines) and tris(phenanthrolines), exhibit a systematic downward shift of the N 1s-to-π* transition when Ru is replaced by Fe. This shift is explained by an extra transfer of negative charge from the metal to the N ligands in the case of Fe, which reduces the binding energy of the N 1s core level. The C 1s-to-π* transitions show the opposite trend, with an increase in the transition energy when replacing Ru by Fe. Molecules with the metal in a fourfold, planar N cage (porphyrins) exhibit a more complex behavior due to a subtle competition between the crystal field, axial ligands, and the 2+ vs. 3+ oxidation states.
eng
openAccess
Electronic structure of Fe- vs. Ru-based dye molecules
artículo
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URL
https://digital.csic.es/bitstream/10261/95103/1/Electronic%20structure%20of%20Fe.pdf
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Electronic structure of Fe.pdf
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Electronic structure of Fe.pdf.txt
URL
https://digital.csic.es/bitstream/10261/95103/5/Electronic%20structure%20of%20Fe.pdf.txt
File
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Electronic structure of Fe.pdf.txt