Title
Derivatization and diffusive motion of molecular fullerenes : ab initio and atomistic simulationsDerivatization and diffusive motion of molecular fullerenes : ab initio and atomistic simulations
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Condensed Matter Theory
Publication type
article
Publication
New York, N.Y. :American Institute of Physics,
Subject
Physics
Source (journal)
Journal of applied physics / American Institute of Physics. - New York, N.Y., 1937, currens
Volume/pages
118(2015):2, 7 p.
ISSN
0021-8979
1089-7550
0021-8979
Article Reference
025101
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C-60 fullerene. As a typical example, we consider [6,6]-phenyl-C-61-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C-60 and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C-60 is an order of magnitude larger than the one for PCBM. (c) 2015 AIP Publishing LLC.
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