Simulations of Charge Transport in Organic Compounds - Couverture souple

Vehoff, Thorsten

 
9783838120812: Simulations of Charge Transport in Organic Compounds
Couverture souple
ISBN 10 : 3838120817 ISBN 13 : 9783838120812
Editeur : Südwestdeutscher Verlag für Hochschulschriften, 2010

Synopsis

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.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Présentation de l'éditeur

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.

Biographie de l'auteur

Thorsten Vehoff studied Physics from 2000 to 2006 at the University of Göttingen and the University of California Santa Cruz. He then obtained his PhD degree from the University of Mainz and the Seoul National University while working at the Max Planck Institute for Polymer Research. Since July 2010 he is consultant at the VDI Technology Center.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
Südwestdeutscher Verlag für Hochschulschriften
Date d'édition
2010
Langue
anglais
ISBN 10 
3838120817
ISBN 13 
9783838120812
Reliure
Broché
Nombre de pages
176
Coordonnées du fabricant
non disponible
Personne responsable
GPSR Kontakt
info@bod.de

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