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The influence of oxygen adsorption on the NEXAFS and core-level XPS spectra of the C-60 derivative PCBM

Authors :
Brumboiu, Iulia Emilia
Ericsson, Leif
Hansson, Rickard
Moons, Ellen
Eriksson, Olle
Brena, Barbara
Brumboiu, Iulia Emilia
Ericsson, Leif
Hansson, Rickard
Moons, Ellen
Eriksson, Olle
Brena, Barbara
Publication Year :
2015

Abstract

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.

Details

Database :
OAIster
Notes :
English
Publication Type :
Electronic Resource
Accession number :
edsoai.on1235012439
Document Type :
Electronic Resource
Full Text :
https://doi.org/10.1063.1.4907012