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Frontier electronic structures of Ru(tcterpy)(NCS)3 and Ru(dcbpy)2(NCS)2: A photoelectron spectroscopy study
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics I.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics I.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics I.
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2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, no 24, 244303- p.Article in journal (Refereed) Published
Abstract [en]

The frontier electronic structures of Ru(tcterpy)(NCS)(3) [black dye (BD)] and Ru(dcbpy)(2)(NCS)(2) (N719) have been investigated by photoelectron spectroscopy (PES), X-ray absorption spectroscopy (XAS) and resonant photoelectron spectroscopy (RPES). N1s XAS has been used to probe the nitrogen contribution in the unoccupied density of states, and PES, together with RPES over the N1s edge, has been used to delineate the character of the occupied density of states. The experimental findings of the frontier electron structure are compared to calculations of the partial density of states for the nitrogens in the different ligands (NCS and terpyridine/bipyridine) and for Ru4d. The result indicates large similarities between the two complexes. Specifically, the valence level spectra show two well separated structures at low binding energy. The experimental results indicate that the outermost structure in the valence region largely has a Ru4d character but with a substantial character also from the NCS ligand. Interestingly, the second lowest structure also has a significant Ru4d character mixed into the structure otherwise dominated by NCS. Comparing the two complexes the BD valence structures lowest in binding energy contains a large contribution from the NCS ligands but almost no contribution from the terpyridine ligands, while for N719 also some contribution from the bipyridine ligands is mixed into the energy levels.

Place, publisher, year, edition, pages
2007. Vol. 126, no 24, 244303- p.
Keyword [en]
dyes, electronic density of states, photoelectron spectra, X-ray absorption spectra, valence bands, binding energy
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-94529DOI: 10.1063/1.2738066ISI: 000247625800021OAI: oai:DiVA.org:uu-94529DiVA: diva2:168406
Available from: 2006-05-08 Created: 2006-05-08 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Interfaces in Dye-Sensitized Oxide / Hole-Conductor Heterojunctions for Solar Cell Applications
Open this publication in new window or tab >>Interfaces in Dye-Sensitized Oxide / Hole-Conductor Heterojunctions for Solar Cell Applications
2006 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Nanoporous dye-sensitized solar cells (DSSC) are promising devices for solar to electric energy conversion. In this thesis photoelectron spectroscopy (PES), x-ray absorption spectroscopy (XAS) and photovoltaic measurements are used for studies of the key interfaces in the DSSC.

Photovoltaic properties of new combinations of TiO2/dye/hole-conductor heterojunctions were demonstrated and their interfacial structures were studied. Three different types of hole-conductor materials were investigated: Triarylamine derivatives, a conducting polymer and CuI. The difference in photocurrent and photovoltage properties of the heterojunction due to small changes in the hole-conductor material was followed. Also a series of dye molecules were used to measure the influence of the dye on the photovoltaic properties. Differences in both the energy-level matching and the geometric structure of the interfaces in the different heterojunctions were studied by PES. This combination of photovoltaic and PES measurements shows the possibility to link the interfacial electronic and molecular structure to the functional properties of the device.

Three effective dyes used in the DSSC, Ru(dcbpy)2(NCS)2, Ru(tcterpy)(NCS)3 and an organic dye were studied in detail using PES and XAS and resonant core hole decay spectroscopy. The results gave information of the frontier electronic structure of the dyes and how the dyes are bonded to the TiO2 surface.

Finally, the hole-conductor mechanism in a conducting polymer was investigated theoretically using semi-empirical and ab-initio methods.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2006. 53 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 188
Keyword
Physics, Photoelectron spectroscopy, Solar cells, Heterojunction, Fysik
Identifiers
urn:nbn:se:uu:diva-6892 (URN)91-554-6575-7 (ISBN)
Public defence
2006-05-29, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsv.1, Uppsala, 13:15
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Available from: 2006-05-08 Created: 2006-05-08 Last updated: 2012-10-09Bibliographically approved

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Rensmo, Håkan

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