Due to the exceptional strength, stiffness and excellent electrical and thermal properties, carbon nanotubes (CNTs) have been regarded as promising candidates for advanced nanoelectronics and multifunctional nanocomposites. In this dissertation, the interaction of CNTs with metals have been investigated and the resultant electrical conduction have been analyzed, aiming to develop innovative avenues to best utilize CNTs' potential. In order to do so, quantum mechanics calculations have been carried out to study that how to obtain greater electrical conduction by doping metals (Cu, Al) which tailor the electronic structure of three different types of metal-CNT interactions, : 1) encapsulation of atoms inside the CNTs, 2) adsorption of atoms onto CNT surface, and 3) substitutional doping. Models of different doping methods were built and optimized with Density Functional Theory (DFT). And in conjunction with non-equilibrium Green's function, the electronic structure and the conducting properties were then calculated. Through this study, both metallic and semiconducting CNTs have been used. Metallic CNT (5, 5) encapsulated with copper chains have been first investigated with an emphasis on the electronic structure and the resultant conductance. The Density of States (DOS) have showed that the encapsulation of Cu effectively introduced more states around the fermi level. And due to the interaction between copper and CNTs, the conductance of the metallic CNTs-Cu system can be significantly increased. In addition to copper, aluminum has been also introduced for the study. The electronic structure and transport properties of hybrid nanowires consisting of aluminum chains adsorbed on a single-wall semiconducting CNT (10, 0) have been calculated. The band structure and DOS of the hybrid nanowires have showed that the adsorption of Al can effectively reduce the band gap. And with more than 4 Al chains adsorbed, the CNT has transformed from semiconducting to conducting. The transmission eigenstates further indicated that both Al chains and the modified nanotube were responsible for the increased conduction in the hybrid nanowires. The resultant conductance of CNT (10, 0)/Al hybrid nanowire is about 40% greater than that of pure Cu nanowire with the same diameter. In order to utilize the extraordinary conductance in CNT(10,0)/Al hybrid nanowire, it is also important to investigate the end-contact between the hybrid nanowire with Al electrodes. During this work the transmission spectrum at different bias voltage were calculated to study the I-V characteristics and the electrical contact resistances at the interfaces. The results have suggested that the electrical contact resistances between Al electrodes and the hybrid nanowire is significantly lower than that of Al-pure CNT contacts, although the actual contact resistance is directional dependent that the contact resistance is reduced to 20% of that Al-pure CNT along the longitudinal direction. The possibility of substitutional doping of Cu and Al in both metallic and semiconducting CNTs were also investigated. The formation energies have showed that Al doping was more energy favorable than Cu doping in both cases. And by doping of Al or Cu, a metallic tube experienced a higher conductance and a semiconducting tube has transited to conducting. In summary, different doping methods could modify the conducting property of nanotubes. Encapsulation of Cu in metallic CNT results in a significant conductance increment. Adsorption of Al transforms semiconducting CNT to conducting and reduces the contact resistance between the nanowire and Al electrode. Substitutional doping of Cu or Al transits semiconducting nanotube to conducting and enhance the conductance of metallic nanotube.


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Graduation Date





Chen, Quanfang


Doctor of Philosophy (Ph.D.)


College of Engineering and Computer Science


Materials Science Engineering

Degree Program

Materials Science and Engineering









Release Date

May 2020

Length of Campus-only Access

3 years

Access Status

Doctoral Dissertation (Open Access)