Simulations of Charge Transport in Organic Compounds

Language: English

Published by Südwestdeutscher Verlag Für Hochschulschriften AG Co. KG Nov 2015, 2015

3838120817 / 9783838120812

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Seller: BuchWeltWeit Ludwig Meier e.K., Bergisch Gladbach, GermanyBuchWeltWeit Ludwig Meier e.K.

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This item is printed on demand - it takes 3-4 days longer - Neuware -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. 176 pp. Englisch.…

Seller Inventory # 9783838120812

Title
Simulations of Charge Transport in Organic Compounds
Author
Thorsten Vehoff
Publisher
Südwestdeutscher Verlag Für Hochschulschriften AG Co. KG Nov 2015
Publication year
2015
Condition
Neu
Binding
Taschenbuch
Language
English
ISBN 10
3838120817
ISBN 13
9783838120812
Item weight
280 grams
Dimensions
220x150x12 mm

BuchWeltWeit Ludwig Meier e.K.

Bergisch Gladbach, Germany

5-star seller

AbeBooks seller since January 11, 2012

Shipping rates from Germany to U.S.A.

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BuchWeltWeit Ludwig Meier e.K.

Germany