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Development and Application of Efficient Methods for the Dynamic Simulation of Charge Transport in Organic Semiconductors

Heck, Alexander

Abstract (englisch):
This work focuses on simulating the dynamics of an excess charge carrier in organic semiconductors. A multi-scale method, which combines quantum mechanical and molecular mechanical approaches, is further developed and evaluated. The method is applied in the calculation of temperature dependent charge carrier mobilities of various materials, ranging from single crystals to amorphous solids. Furthermore, efficient methods for the calculation of charge transfer integrals are assessed.


Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Hochschulschrift
Jahr 2016
Sprache Englisch
Identifikator DOI(KIT): 10.5445/IR/1000053085
URN: urn:nbn:de:swb:90-530856
KITopen ID: 1000053085
Verlag Karlsruhe
Abschlussart Dissertation
Fakultät Fakultät für Chemie und Biowissenschaften (CHEM-BIO)
Institut Institut für Physikalische Chemie (IPC)
Prüfungsdaten 12.02.2016
Referent/Betreuer Prof. M. Elstner
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