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Multiscale simulations in organic electronics: Applications to polymer wrapping of single-walled carbon nanotubes, bulk charge mobilities and organic-organic interfaces

Poschlad, Angela

The thesis deals with the simulation of organic molecular systems on multi scales. It covers the development of a coarse-grained model for polymer wrapping of single-walled carbon nanotubes (SWCNTs) which provides good predictions of the polymer's selectivity towards different types of SWCNTs. Furthermore, the bulk charge mobility is analyzed for different amorphous and crystalline materials from first principle.

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DOI: 10.5445/IR/1000044652
Zugehörige Institution(en) am KIT Steinbuch Centre for Computing (SCC)
Institut für Nanotechnologie (INT)
Publikationstyp Hochschulschrift
Jahr 2014
Sprache Englisch
Identifikator urn:nbn:de:swb:90-446520
KITopen-ID: 1000044652
HGF-Programm 46.05.02 (POF II, LK 01)
Verlag KIT, Karlsruhe
Abschlussart Dissertation
Fakultät Fakultät für Physik (PHYSIK)
Institut Steinbuch Centre for Computing (SCC)
Prüfungsdaten 27.06.2014
Referent/Betreuer Prof. W. Wenzel
Schlagworte molecular dynamics, polymer wrapping, organic interface, charge mobility, density functional theory
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