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Electronic structure calculations of a phenalenyl-based neutral radical conductor
Linköping University, The Department of Physics, Chemistry and Biology.
Manuscript (Other academic)
URN: urn:nbn:se:liu:diva-14064OAI: diva2:22556
Available from: 2006-10-05 Created: 2006-10-05 Last updated: 2010-01-13
In thesis
1. Electronic Structure and Transport Properties of Carbon Based Materials
Open this publication in new window or tab >>Electronic Structure and Transport Properties of Carbon Based Materials
2006 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In the past decade the interest in molecular electronic devices has escalated. The synthesis of molecular crystals has improved, providing single crystals or thin films with mobility comparable with or even higher than amorphous silicon. Their mechanical flexibility admits new types of applications and usage of electronic devices. Some of these organic crystals also display magnetic effects. Furthermore, the fullerene and carbon nanotube allotropes of carbon are prominent candidates for various types of applications. The carbon nanotubes, in particular, are suitable for molecular wire applications with their robust, hollow and almost one-dimensional structure and diverse band structure. In this thesis, we have theoretically investigated carbon based materials, such as carbon nanotubes, pentacene and spiro-biphenalenyl neutral radical molecular crystals. The work mainly deals with the electron structure and the transport properties thereof. The first studies concerns effects and defects in devices of finite carbon nanotubes. The transport properties, that is, conductance, are calculated with the Landauer approach. The device setup contains two metallic leads attached to the carbon nanotubes. Structural defects as vacancies and bending are considered for single-walled carbon nanotubes. For the multi-walled carbon nanotubes the focus is on inter-shell interaction and telescopic junctions. The current voltage characteristics of these systems show clear marks of quantum dot behaviour. The influence of defects as vacancies and geometrical deformations are significant for infinite systems, but in these devices they play a minor role. The rest of the studies concern molecular crystals, treated with density-functional theory (DFT). Inspired by the enhance of the electrical conductivity obtained experimentally by doping similar materials with alkali metals, calculations were performed on bundles of single-walled carbon nanotubes and pentacene crystals doped with potassium. The most prominent effect of the potassium intercalation is the shift of Fermi level in the nanotube bands. A sign of charge transfer of the valence electrons of the potassium atoms. Semi-conducting bundles become metallic and metallic bundles gain density of states at the Fermi level. In the semi-conducting pristine pentacene crystals structural transitions occur upon doping. The herringbone arrangement of the pristine pentacene molecules relaxes to a more π-stacked structure causing more dispersive bands. The charge transfer shifts the Fermi level into the lowest unoccupied molecular orbital band and turns the crystal metallic. Finally, we have studied molecular crystals of spiro-biphenalenyl neutral radicals. According to experimental studies, some of these materials show simultaneous electrical, optical and magnetical bistability. The electronic properties of these crystals are investigated by means of DFT with a focus on the possible intermolecular interactions of radical spins.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi, 2006
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1001
Molecular crystals, Organic crystals, Nano technique, Density-Functional Theory (DFT), Fermi
National Category
Physical Sciences
urn:nbn:se:liu:diva-7544 (URN)91–85497–11–8 (ISBN)
Public defence
2006-01-27, Schr¨odinger, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (English)
Available from: 2006-10-05 Created: 2006-10-05 Last updated: 2009-02-24

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