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Simulations of Charge Transport in Organic Compounds

Vehoff:Simulations of Charge Transport
Autor: Thorsten Vehoff
Verfügbarkeit: Auf Lager.
Artikelnummer: 886663
ISBN / EAN: 9783838120812

Verfügbarkeit: sofort lieferbar

79,90
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Produktbeschreibung

To aid the design of organic semiconductors, we study the charge transport properties of organic liquid crystals and single crystals. The aim is to find structure-property relationships linking the chemical structure as well as the morphology with the bulk charge carrier mobility of the compounds. To this end, molecular dynamics (MD) simulations are performed yielding realistic equilibrated morphologies. Partial charges and molecular orbitals are calculated using quantum chemical methods. The molecular orbitals are then mapped onto the molecular positions and orientations, which allows calculation of the transfer integrals between nearest neighbors using the molecular orbital overlap method. Thus realistic transfer integral distributions and their autocorrelations are obtained. In case of organic crystals two descriptions of charge transport, namely semi-classical dynamics (SCD) and kinetic Monte Carlo (KMC) based on Marcus rates, are studied. In KMC one assumes that the wave function is localized on one molecule, while in SCD it is spread over a limited number of neighboring molecules. The results are compared amongst each other and, where available, with experimental data.

Zusatzinformation

Autor Verlag Südwestdeutscher Verlag für Hochschulschriften
ISBN / EAN 9783838120812 Bindung Taschenbuch

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