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Effect of Mesoscale Ordering on the Density of States of Polymeric Semiconductors
Author(s) -
Gemünden Patrick,
Poelking Carl,
Kremer Kurt,
Daoulas Kostas,
Andrienko Denis
Publication year - 2015
Publication title -
macromolecular rapid communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.348
H-Index - 154
eISSN - 1521-3927
pISSN - 1022-1336
DOI - 10.1002/marc.201400725
Subject(s) - materials science , chemical physics , organic semiconductor , semiconductor , amorphous solid , range (aeronautics) , energy landscape , polymer , amorphous semiconductors , mesoscale meteorology , molecular dynamics , condensed matter physics , statistical physics , nanotechnology , computational chemistry , physics , thermodynamics , chemistry , crystallography , optoelectronics , thin film , composite material , meteorology
A multiscale simulation scheme, which incorporates both long‐range conformational disorder and local molecular ordering, is proposed for predicting large‐scale morphologies and charge transport properties of polymeric semiconductors. Using poly(3‐hexylthiophene) as an example, it is illustrated how the energy landscape and its spatial correlations evolve with increasing degree of structural order in mesophases with amorphous, uniaxial, and biaxial nematic ordering. It is shown that the formation of low‐lying energy states in more ordered systems is mostly due to larger (on average) conjugation lengths and not due to electrostatic interactions. The proposed scheme is general and can be applied to a wide range of polymeric organic materials.