Simulations of Charge Transport in Organic Compounds
Thorsten Vehoff
ISBN 10: 3838120817 ISBN 13: 9783838120812
Editore: Südwestdeutscher Verlag für Hochschulschriften, 2015
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Simulations of Charge Transport in Organic Compounds | Thorsten Vehoff | Taschenbuch | 176 S. | Englisch | 2015 | Südwestdeutscher Verlag für Hochschulschriften | EAN 9783838120812 | Verantwortliche Person für die EU: preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabrück, mail[at]preigu[dot]de | Anbieter: preigu. Codice articolo 107179980
Riassunto:
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.
L'autore: 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.
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Titolo: Simulations of Charge Transport in Organic ...
Casa editrice: Südwestdeutscher Verlag für Hochschulschriften
Data di pubblicazione: 2015
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Simulations of Charge Transport in Organic Compounds
Editore:
Südwestdeutscher Verlag für Hochschulschriften, 2010
ISBN 10: 3838120817
ISBN 13: 9783838120812
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Da: moluna, Greven, Germania
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Condizione: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Autor/Autorin: Vehoff ThorstenThorsten Vehoff studied Physics from 2000 to 2006 at theUniversity of Goettingen and the University of California SantaCruz. He then obtained his PhD degree from the University ofMainz and the Seoul National University . Codice articolo 5406433
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Simulations of Charge Transport in Organic Compounds
ISBN 10: 3838120817
ISBN 13: 9783838120812
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Da: BuchWeltWeit Ludwig Meier e.K., Bergisch Gladbach, Germania
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Taschenbuch. Condizione: Neu. 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. Codice articolo 9783838120812
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Simulations of Charge Transport in Organic Compounds
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Südwestdeutscher Verlag Für Hochschulschriften AG Co. KG, 2010
ISBN 10: 3838120817
ISBN 13: 9783838120812
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Taschenbuch. Condizione: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - 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. Codice articolo 9783838120812
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Simulations of Charge Transport in Organic Compounds
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Südwestdeutscher Verlag Für Hochschulschriften Dez 2010, 2010
ISBN 10: 3838120817
ISBN 13: 9783838120812
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Da: buchversandmimpf2000, Emtmannsberg, BAYE, Germania
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Taschenbuch. Condizione: Neu. This item is printed on demand - Print on Demand Titel. 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.VDM Verlag, Dudweiler Landstraße 99, 66123 Saarbrücken 176 pp. Englisch. Codice articolo 9783838120812
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