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Issue 31, 2013
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Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids

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Abstract

A recently developed linear-scaling density-functional theory (LS-DFT) formalism is used to calculate optical absorption spectra of hybrids of C60 and the conjugated polymers poly(para-phenylene) (PPP) and poly(para-phenylene vinylene) (PPV). The use of a LS formalism allows calculations on large systems with realistic proportions of C60, which has been of interest for the use of such materials in photovoltaics. Two different bonding structures are tested for the hybrid PPP and for both systems additional peaks are present in the absorption spectra below the original onset of absorption. By identifying the eigenstates involved in the relevant transitions, a weighted density difference is formed, demonstrating the transfer of charge between the polymer chain and the C60, in agreement with experiment. For the hybrid PPV, no additional peaks are observed in the absorption spectrum.

Graphical abstract: Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids

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Article information


Submitted
14 May 2013
Accepted
20 Jun 2013
First published
24 Jun 2013

This article is Open Access

Phys. Chem. Chem. Phys., 2013,15, 13024-13031
Article type
Paper

Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids

L. E. Ratcliff and P. D. Haynes, Phys. Chem. Chem. Phys., 2013, 15, 13024
DOI: 10.1039/C3CP52043A

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    [Original citation] - Published by The Royal Society of Chemistry.

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