Related papers: Charge Transport in Pentacene-Graphene Nanojunctio…
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. In the present contribution, we describe a procedure to…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
The experimental availability of ultra-high-mobility samples of graphene opens the possibility to realize and study experimentally the "hydrodynamic" regime of the electron liquid. In this regime the rate of electron-electron collisions is…
Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA)…
Using ab initio density functional theory and quantum transport calculations based on nonequilibrium Green's function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene nanoribbons…
The intrinsic transport properties of zigzag graphene nanoribbons (ZGNRs) are investigated using first principles calculations. It is found that although all ZGNRs have similar metallic band structure, they show distinctly different…
We study electron transport properties of a monoatomic graphite layer (graphene) with different types of disorder. We show that the transport properties of the system depend strongly on the character of disorder. Away from half filling, the…
Charge carrier transport in single-layer graphene with one-dimensional charged defects is studied theoretically. Extended charged defects, considered an important factor for mobility degradation in chemically-vapor-deposited graphene, are…
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…
Quantum transport properties in molecularly thin perovskite/graphene heterostructure are experimentally investigated by Shubnikov-de Hass (SdH) oscillation and photo-resistance spectroscopy. We find an efficient charge transfer between the…
We report first principles investigations of the nonequilibrium transport properties of a Cu(111)|graphene interface. The Cu(111) electrode is found to induce a transmission minimum (TM) located -0.68eV below the Fermi level, a feature…
We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
With nonequilibrium Green's function approach combined with density functional theory, we perform an ab initio calculation to investigate transport properties of graphene nanoribbon junctions self-consistently. Tight-binding approximation…
We report a theoretical study suggesting a novel type of electronic switching effect, driven by the geometrical reconstruction of nanoscale graphene-based junctions. We considered junction struc- tures which have alternative metastable…
The magnetic and spin transport properties of a carbon chain between two armchair graphene nanoribbon (AGNR) electrodes were studied using tight-binding Hamiltonian, mean-field Hubbard model and Landauer-Butikker formalism. The results…
Non-diffusive effects in charge transport become relevant as device sizes and features become comparable to the electronic mean free path. As a model system, we investigate the electric transport around mesoscopic defects in graphene with…
Electron transport in small graphene nanoribbons is studied by microwave emulation experiments and tight-binding calculations. In particular, it is investigated under which conditions a transport gap can be observed. Our experiments provide…
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…