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The influence of oxygen adsorption on the NEXAFS and core-level XPS spectra of the C-60 derivative PCBM
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 142, no 5, 054306Article in journal (Refereed) Published
Abstract [en]

Fullerenes have been a main focus of scientific research since their discovery due to the interesting possible applications in various fields like organic photovoltaics (OPVs). In particular, the derivative [6,6]-phenyl-C-60-butyric acid methyl ester (PCBM) is currently one of the most popular choices due to its higher solubility in organic solvents compared to unsubstituted C-60. One of the central issues in the field of OPVs is device stability, since modules undergo deterioration (losses in efficiency, open circuit voltage, and short circuit current) during operation. In the case of fullerenes, several possibilities have been proposed, including dimerization, oxidation, and impurity related deterioration. We have studied by means of density functional theory the possibility of oxygen adsorption on the C-60 molecular moiety of PCBM. The aim is to provide guidelines for near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectroscopy (XPS) measurements which can probe the presence of atomic or molecular oxygen on the fullerene cage. By analysing several configurations of PCBM with one or more adsorbed oxygen atoms, we show that a joint core level XPS and O1s NEXAFS investigation could be effectively used not only to confirm oxygen adsorption but also to pinpoint the bonding configuration and the nature of the adsorbate.

Place, publisher, year, edition, pages
2015. Vol. 142, no 5, 054306
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-248192DOI: 10.1063/1.4907012ISI: 000349614200019PubMedID: 25662644OAI: oai:DiVA.org:uu-248192DiVA: diva2:802298
Available from: 2015-04-12 Created: 2015-03-30 Last updated: 2016-09-05Bibliographically approved
In thesis
1. Molecules and Light: A Journey into the World of Theoretical Spectroscopy
Open this publication in new window or tab >>Molecules and Light: A Journey into the World of Theoretical Spectroscopy
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Two of the main technological challenges of the century are the production of clean energy, on the one hand, and the development of new materials for electronic and spintronic applications that could increase the speed and the storage capacity of regular electronic devices, on the other hand. Organic materials, including fullerenes, organic polymers and organic molecules with metal centres are promising candidates for low-cost, flexible and clean technologies that can address these challenges. A thorough description of the electronic properties of such materials is, therefore, crucial. The interaction of electromagnetic radiation with the molecule can provide the needed insight into the electronic and vibrational levels and on possible chemical interactions. In order to explain and interpret experimentally measured spectra, a good theoretical description of the particular spectroscopy is necessary. Within density functional theory (DFT), the current thesis discusses the theoretical tools used to describe the spectroscopic properties of molecules with emphasis on two classes of organic materials for photovoltaics, molecular electronics and spintronics. Specifically, the stability of the fullerene derivative PC60BM is investigated in connection with its use as an electron acceptor in organic solar cells and the valence band electronic structure of several transition metal phthalocyanines is studied for their possible application in electronics and spintronics. The spectroscopies discussed in the current work are: the photoelectron spectroscopy of the valence band, X-ray photoelectron spectroscopy of the core levels, near-edge X-ray absorption fine structure, Infrared and Raman vibrational spectroscopies

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2016. 109 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1393
Theoretical spectroscopy, XPS, NEXAFS, PCBM, Metal phthalocyanine, Organic solar cells
National Category
Natural Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
urn:nbn:se:uu:diva-300123 (URN)978-91-554-9630-2 (ISBN)
Public defence
2016-09-16, Polhemsalen, Ångström, Lägerhyddsvägen 1, Uppsala, 13:15 (English)
Available from: 2016-08-26 Created: 2016-08-02 Last updated: 2016-09-20

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