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Polaron states in fullerene adducts modeled by coarse-grained molecular dynamics and tight binding

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Title: Polaron states in fullerene adducts modeled by coarse-grained molecular dynamics and tight binding
Authors: Rice, B
Guilbert, AAY
Frost, JM
Nelson, J
Item Type: Journal Article
Abstract: Strong electron–phonon coupling leads to polaron localization in molecular semiconductor materials and influences charge transport, but it is expensive to calculate atomistically. Here, we propose a simple and efficient model to determine the energy and spatial extent of polaron states within a coarse-grained representation of a disordered molecular film. We calculate the electronic structure of the molecular assembly using a tight-binding Hamiltonian and determine the polaron state self-consistently by perturbing the site energies by the dielectric response of the surrounding medium to the charge. When applied to fullerene derivatives, the method shows that polarons extend over multiple molecules in C60 but localize on single molecules in higher adducts of phenyl-C61-butyric-acid-methyl-ester (PCBM) because of packing disorder and the polar side chains. In PCBM, polarons localize on single molecules only when energetic disorder is included or when the fullerene is dispersed in a blend. The method helps to establish the conditions under which a hopping transport model is justified.
Issue Date: 15-Nov-2018
Date of Acceptance: 1-Nov-2018
URI: http://hdl.handle.net/10044/1/67652
DOI: https://dx.doi.org/10.1021/acs.jpclett.8b02320
ISSN: 1948-7185
Publisher: American Chemical Society
Start Page: 6616
End Page: 6623
Journal / Book Title: Journal of Physical Chemistry Letters
Volume: 9
Issue: 22
Copyright Statement: © 2018 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.jpclett.8b02320
Sponsor/Funder: Engineering & Physical Science Research Council (E
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Commission of the European Communities
Funder's Grant Number: J14384
EP/P005543/1
EP/P00928X/1
742708
Keywords: Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Atomic, Molecular & Chemical
Chemistry
Science & Technology - Other Topics
Materials Science
Physics
CHARGE-TRANSPORT
ELECTRONIC COUPLINGS
ENERGETIC DISORDER
HOPPING MODELS
MOBILITIES
C-60
FILMS
03 Chemical Sciences
02 Physical Sciences
Publication Status: Published
Online Publication Date: 2018-11-01
Appears in Collections:Physics
Experimental Solid State
Centre for Environmental Policy
Faculty of Natural Sciences



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