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Structure–charge mobility relation for hexabenzocoronene derivatives
Author(s) -
Andrienko Denis,
Kirkpatrick James,
Marcon Valentina,
Nelson Jenny,
Kremer Kurt
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.200743435
Subject(s) - mesophase , charge (physics) , discotic liquid crystal , chemical physics , kinetic monte carlo , molecular dynamics , charge carrier , molecule , electron mobility , kinetic energy , monte carlo method , materials science , chemistry , computational chemistry , statistical physics , liquid crystal , physics , condensed matter physics , organic chemistry , quantum mechanics , mathematics , statistics
Charge mobilities of several derivatives of discotic liquid crystals have been determined by combining three methods into one scheme: (i) quantum chemical methods for the calculation of molecular electronic structures and reorganization energies (ii) molecular dynamics for simulation of the relative positions and orientations of molecules in a columnar mesophase, and (iii) kinetic Monte Carlo simulations and Master Equation approach to simulate charge transport. Applying this scheme to differently substituted hexabenzocoronene derivatives we reproduce the trends and magnitudes of mobilities as measured by pulse‐radiolysis time‐resolved microwave conductivity (PR‐TRMC) and connect mobility directly to the microscopic morphology of the columns. Our study also shows that it is possible to understand and reproduce experimental charge transport parameters, and, in some cases, accurately predict them. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)