Related papers: The recursive Green's function method for graphene
Atomically precise graphene nanoribbons (GNRs) have emerged as promising candidates for nanoelectronic applications due to their widely tunable energy band gaps resulting from lateral quantum confinement and edge effects. Here we report on…
Graphene nanoribbons (GNRs) produced by means of bottom-up chemical self-assembly are considered promising candidates for the next-generation nanoelectronic devices. We address the electronic transport properties of angled two-terminal GNR…
Thermoelectric properties of finite graphene nanoribbons (GNRs) coupled to metallic electrodes are theoretically studied in the framework of tight-binding model and Green's function approach. When the zigzag sides are coupled to the…
Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently discovered reconstructed zigzag edge can be identified from…
The unique ultra-relativistic, massless, nature of electron states in two-dimensional extended graphene sheets, brought about by the honeycomb lattice arrangement of carbon atoms in two-dimensions, provides ingress to explorations of…
It is difficult to completely eliminate disorder during the fabrication of graphene-based nanodevices. From a simulation perspective, it is straightforward to determine the electronic transport properties of disordered devices if complete…
We present an approach to calculate ballistic phonon transport that combines the atomistic Green's function (AGF) method with ab initio results. For the inter atomic potential we use the harmonic approach. The equilibrium positions of the…
Graphene nano-ribbons junctions based electronic devices are proposed in this Letter. Non-equilibrium Green function calculations show that nano-ribbon junctions tailored from single layer graphene with different edge shape and width can…
Graphene nanoribbons present diverse electronic properties ranging from semiconducting to half-metallic, depending on their geometry, dimensions and chemical composition. Here we present a route to control these properties via externally…
Non equilibrium Green's function methods are regularly used to calculate current and charge densities in nanoscale (both molecular and semiconductor) conductors under bias. This method is mainly used for ballistic conduction but may be…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
The quantum Hall effect in Graphene nano-ribbons (GNR) is investigated with the non-equilibrium Green s function (NEGF) based quantum transport model in the ballistic regime. The nearest neighbor tight-binding model based on pz orbital…
Thermal conductance of graphene nanoribbons (GNRs) with the width varying from 0.5 to 35 nm is systematically investigated using nonequilibrium Green's function method. Anisotropic thermal conductance is observed with the room temperature…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…
The transmission properties of armchair graphene nanoribbon junctions between graphene electrodes are investigated by means of first-principles quantum transport calculations. First the dependence of the transmission function on the size of…
We present the analytical solution of the wavefunction and energy dispersion of armchair graphene nanoribbons (GNRs) based on the tight-binding approximation. By imposing hard-wall boundary condition, we find that the wavevector in the…
We investigate the transmission of electrons between conducting nanoribbon leads oriented at multiples of 60 degrees with respect to one another, connected either directly or through graphene polygons. A mode-matching analysis suggests that…
We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…
We investigate the contribution of charge puddles to the non-vanishing conductivity minimum in disordered graphene flakes at the charge neutrality point. For that purpose, we study systems with a geometry that suppresses the transmission…
Based on a tight-binding approximation, we present analytical solutions for the wavefunction and propagation velocity of an electron in armchair graphene ribbons. The derived expressions are used for computing the transmission coefficients…