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The success of all-graphene electronics is severely hindered by the challenging realization and subsequent integration of semiconducting channels and metallic contacts. Here, we comprehensively investigate the electronic transport across width-modulated heterojunctions consisting of a graphene quantum dot of varying lengths and widths embedded in a pair of armchair-edged metallic nanoribbons, of the kind recently fabricated via on-surface synthesis. We show that the presence of the quantum dot enables the opening of a width-dependent transport gap, thereby yielding built-in one-dimensional metal-semiconductor-metal junctions. Furthermore, we find that, in the vicinity of the band edges, the conductance is subject to a smooth transition from an antiresonant to a resonant transport regime upon increasing the channel length. These results are rationalized in terms of a competition between quantum-confinement effects and quantum dot-to-lead coupling. Overall, our work establishes graphene quantum dot nanoarchitectures as appealing platforms to seamlessly integrate gap-tunable semiconducting channels and metallic contacts into an individual nanoribbon, hence realizing self-contained carbon-based electronic devices.
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bite'' defects, resulting upon the cleavage of phenyl groups of precursor molecules. We explore their effect on the electronic transport from first-principles calculations and show how conduction is disrupted at the band edges. We then generalize our theoretical findings to other nanoribbons in a systematic manner, thus establishing guidelines to minimize the detrimental role of such defects. Later, we show that strategically placed bite'' defects can selectively modify electronic transport properties and apply this concept to construct two prototypical components for nanoelectronics. Whereas, in Part III we employ high-throughput screening of over 400000 angled junctions in order to find potential candidates for interconnects in logic circuits and determine design rules based on structure-property relationships. We discover that the bipartite symmetry of graphene lattice and the presence of resonant states, localized at the junction, play an important role in determining the transport properties of angled junctions. Besides, we also provide a web application that allows easy design and calculation of electronic properties of GNR junctions. Finally, the last chapter of the thesis involves developing a more realistic model for transport calculations by including finite length and contact effects in order to reduce the gap between the experimental and theoretical results.