Molecular doping of carbon nanotube conductors

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Chin, Khai Yi

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Carbon nanotubes (CNTs) show attractive electronic properties that have been studied extensively, including interest for cabling and wiring applications. Specifically, CNTs may provide an advantage over conventional materials, such as copper, due to their lightness and flexibility, which are properties demanded in naval and aircraft applications. Using molecular doping with the potassium tetrabromoaurate molecule (KAuBr₄), doped nanowires with enhanced electrical properties may be obtained. This thesis presents the first comprehensive modeling effort on KAuBr₄ doping of CNTs, including doping of SWNT junctions. The results showed that the dopants had an overall positive effect on SWNT based conductors. The conductance of K doped junctions was similar, regardless of doping configuration, while the conductance for the AuBr₄ doped junction was heavily reliant on the doping configuration. The AuBr₄ doping fragment showed a unique characteristic: it eliminated the dependence of the junction conductance on nanotube overlap. A nanowire model was developed and used as a metric for comparison with experimental studies of KAuBr₄ doped CNTs. The nanowire model provided a reasonable comparison of the computational results with previous experimental work. Overall, results presented in this thesis show the promise of doped SWNTs as potential candidates for the replacement of conventional copper conductors.


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