Charge Transport in Conjugated Materials: From Theoretical Models to Experimental Systems

Journal Article · Wed Sep 17 00:00:00 EDT 2008 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.2997306· OSTI ID:21251371

Olivier, Yoann; Cornil, Jerome ^[1]; Muccioli, Luca; Zannoni, Claudio ^[2]

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1. Laboratoire de Chimie des Materiaux Nouveaux, Universite de Mons-Hainaut, 20, Place du Parc, 7000 Mons (Belgium)
2. Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, 4, Viale Risorgimento, 40136 Bologna (Italy)

Charge carrier mobility is the key quantity to characterize the charge transport properties in devices. Based on earlier work of Baessler and co-workers, we set up a Monte-Carlo approach that allows us to calculate mobility using transfer rates derived from Marcus theory. The parameters entering into the rate expression are evaluated by means of different quantum-chemical techniques. Our approach is applied here to a model one-dimensional system made of pentacene molecules as well as to real systems such as crystalline structures and columnar liquid crystal phases.

• OSTI ID: 21251371
• Journal Information: AIP Conference Proceedings, Vol. 1046, Issue 1; Conference: ICNAAM-2007: International conference on numerical analysis and applied mathematics 2007; ICCMSE-2007: International conference on computational methods in sciences and engineering 2007, Corfu (Greece), 16-20 Sep 2007; 25-30 Sep 2007; Other Information: DOI: 10.1063/1.2997306; (c) 2008 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CARRIER MOBILITY
CHARGE CARRIERS
CHARGE EXCHANGE
CHARGE TRANSPORT
CRYSTAL STRUCTURE
LIQUID CRYSTALS
MONTE CARLO METHOD
ONE-DIMENSIONAL CALCULATIONS
PENTACENE
PHASE TRANSFORMATIONS