Cheung, David L. and Troisi, Alessandro (2008) Modelling charge transport in organic semiconductors : from quantum dynamics to soft matter. Physical Chemistry Chemical Physics, Vol.10 (No.39). pp. 5941-5952. ISSN 1463-9076

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Abstract

The charge carrier dynamics in organic semiconductors has been traditionally discussed with the models used in inorganic crystalline and amorphous solids but this analogy has severe limitations because of the more complicated role of nuclear motions in organic materials. In this perspective, we discuss how a new approach to the modelling of charge transport is emerging from the alliance between the conventional quantum chemical methods and the methods more traditionally used in soft-matter modelling. After describing the conventional limit cases of charge transport we discuss the problems arising from the comparison of the theory with the experimental and computational results. Several recent applications of numerical methods based on the propagation of the wavefunction or kinetic Monte Carlo methods on soft semiconducting materials are reviewed.

Item Type:	Journal Item
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Divisions:	Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing
Library of Congress Subject Headings (LCSH):	Organic semiconductors, Charge transfer -- Mathematical models
Journal or Publication Title:	Physical Chemistry Chemical Physics
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Date:	2008
Volume:	Vol.10
Number:	No.39
Number of Pages:	12
Page Range:	pp. 5941-5952
Identification Number:	10.1039/b807750a
Status:	Peer Reviewed
Publication Status:	Published
Funder:	Engineering and Physical Sciences Research Council (EPSRC)
URI:	http://wrap.warwick.ac.uk/id/eprint/29244

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