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We present numerical studies of quantum walks on \C60 and related graphene structures, to investigate their transport properties. Also known as a \emph{honeycomb lattice}, the lattice formed by carbon atoms in the graphene phase can be…
We examine the electronic structure of recently fabricated in-plane heterojunctions of zigzag graphene nanoribbons embedded in hexagonal boron nitride. We focus on hitherto unexplored interface configurations in which both edges of the…
Magnetotransport through cylindrical topological insulator (TI) nanowires is governed by the interplay between quantum confinement and geometric (Aharonov-Bohm and Berry) phases. Here, we argue that the much broader class of TI nanowires…
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic…
We study the electronic and transport properties of heterostructures formed by armchair graphene nanoribbons with intersections of finite length. We describe the system by a tight-binding model and calculate the density of states and the…
We present a first-principle study of the electronic and conduction properties of a few classes of nanowires constituted of guanine (G) molecules, self-assembled in different geometries. We first analyze the effect of the vertical…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…
We review recent advances in the DNA sequencing based on the measurement of transverse electrical currents. Device configurations proposed in the literature are classified according to whether the molecular fingerprints appear as the major…
Quantum interference in nano-electronic devices could lead to reduced-energy computing and efficient thermoelectric energy harvesting. When devices are shrunk down to the molecular level it is still unclear to what extent electron…
We report on theoretical studies of electronic transport in the archetypical molecular hybrid formed by DNA wrapped around single-walled carbon nanotubes (CNTs). Using a Green's function formalism in a $\pi$-orbital tight-binding…
Nanopore sequencing of DNA is a single-molecule technique that may achieve long reads, low cost, and high speed with minimal sample preparation and instrumentation. Here, we build on recent progress with respect to nanopore resolution and…
We present numerical studies of conduction in graphene nanoribbons with reconstructed edges based on the standard tight-binding model of the graphene and the extended Huckel model of the reconstructed defects. We performed atomic geometry…
Controlling directional emission of nanophotonic radiation sources is fundamental to tailor radiation-matter interaction and to conceive highly efficient nanophotonic devices for on-chip wireless communication and information processing.…
The electronic and transport properties of an extended linear defect embedded in a zigzag nanoribbon of realistic width are studied, within a tight binding model approach. Our results suggest that such defect profoundly modify the…
Using the tight-binding model and the generalized Green's function formalism, the effect of quantum interference on the electron transport through the benzene molecule in a semiconductor/benzene/semiconductor junction is numerically…
Electron transport and quantum conductance through an armchair graphene and its oxidized graphene- containing form were investigated by the density functional theory (DFT) method and the implementation of the non-equilibrium Green function…
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…
We investigate localization effects in zigzag graphene nanoribbons with quasiperiodic Fibonacci-type edge extensions, accounting for electron-electron interactions. We employ a tight-binding model that includes first- and…
The electronic and magnetic properties of zigzag graphene nanoribbons with asymmetric notches along their edges are investigated by first principle density functional theory calculations. It is found that the electronic and magnetic…
We study the two-terminal transport properties of a metallic single-walled carbon nanotube with good contacts to electrodes, which have recently been shown [W. Liang et al, Nature 441, 665-669 (2001)] to conduct ballistically with weak…