In this section
@article{Rice:2018:10.1021/acs.jpclett.8b02320,
author = {Rice, B and Guilbert, AAY and Frost, JM and Nelson, J},
doi = {10.1021/acs.jpclett.8b02320},
journal = {Journal of Physical Chemistry Letters},
pages = {6616--6623},
title = {Polaron states in fullerene adducts modeled by coarse-grained molecular dynamics and tight binding},
url = {http://dx.doi.org/10.1021/acs.jpclett.8b02320},
volume = {9},
year = {2018}
}
TY - JOUR
AB - 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.
AU - Rice,B
AU - Guilbert,AAY
AU - Frost,JM
AU - Nelson,J
DO - 10.1021/acs.jpclett.8b02320
EP - 6623
PY - 2018///
SN - 1948-7185
SP - 6616
TI - Polaron states in fullerene adducts modeled by coarse-grained molecular dynamics and tight binding
T2 - Journal of Physical Chemistry Letters
UR - http://dx.doi.org/10.1021/acs.jpclett.8b02320
UR - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000451362100036&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR - http://hdl.handle.net/10044/1/67652
VL - 9
ER -
Jenny Nelson
Professor of Physics
1007, Huxley Building
South Kensington, London, SW7 2AZ