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Charge transport parameters of HBC at different temperatures
Author(s) -
Kirkpatrick J.,
Marcon V.,
Kremer K.,
Nelson J.,
Andrienko D.
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743487
Subject(s) - charge (physics) , position (finance) , phase (matter) , orientation (vector space) , molecule , transfer (computing) , chemistry , molecular dynamics , chemical physics , physics , statistical physics , molecular physics , computational chemistry , quantum mechanics , geometry , mathematics , computer science , finance , parallel computing , economics
We study the dependence on temperature of the charge transport parameters for hexabenzocoronene (HBC). Following from Marcus theory, two charge transport parameters will be calculated: the transfer integral and the difference in site energies. These parameters are strongly dependent on the orientation and position of molecules. Position and orientation of molecules are determined using molecular dynamics. Transfer integrals are calculated from a simplified INDO method. A technique to compute energetic disorder, that is the spread in site energies for the charge carriers, is developed. In the herringbone phase transfer integrals are higher, but so is energetic disorder. We consider three derivatives of HBC with different side chains, which lead to different phase behaviour and distributions of charge transport parameters. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)