Related papers: Modeling edge effects in Graphene Nanoribbon Field…
Magnetic carbon nanostructures are currently under scrutiny for a wide spectrum of applications. Here, we theoretically investigate armchair graphene nanoribbons patterned with asymmetric edge extensions consisting of laterally fused…
The ab initio band structure of 2D graphene sheet is well reproduced by the third nearest neighbor tight binding model proposed by Reich et al [Phys. Rev. B 66, 035412]. For ribbon structures, the existing sets of tight binding parameters…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
Graphene nanoribbons' electronic transport properties strongly depend on the type of edge, armchair, zigzag or other, and on edge functionalization that can be used for band-gap engineering. For only partly hydrogenated edges interesting…
The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to yield a feasible computational approach to simulate nanostructures far from equilibrium. It is done by a careful diagonalization of…
An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…
Gaussian deformation in graphene structures exhibits an interesting effect in which flower-shaped confinement states are observed in the deformed region [Carrillo-Bastos et al., Phys. Rev. B 90 041411 (2014)]. To exploit such a deformation…
In this article, we combine the modified electrostatics of a one-dimensional transistor structure with a quantum kinetic formulation of Coulomb interaction and nonequilibrium transport. A multi-configurational self-consistent Green's…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
Mode space approach has been used so far in NEGF to treat phonon scattering for computational efficiency. Here we perform a more rigorous quantum transport simulation in real space to consider interband scatterings as well. We show a…
The three-dimensional electrostatic field configuration in gas ionization detectors has been simulated using an efficient and precise nearly exact boundary element method (NEBEM) solver set up to solve an integral equation of the first…
Efforts to modulate the electronic properties of atomically thin crystalline nanoribbons requires precise control over their morphology. Here, we perform atomistic simulations on freestanding graphene nanoribbons (GNRs) to first identify…
We combine density-functional theory and the nonequilibrium Green's function method to study the thermal conductance of graphene nanoribbons with armchair and zigzag edges. Zigzag ribbons have higher thermal conductance than armchair…
We investigate from first principles the electronic and optical properties of edge-modulated armchair graphene nanoribbons, including both quasi-particle corrections and excitonic effects. Exploiting the oscillating behavior of the ribbon…
In this paper we investigate the influence of the next-nearest-neighbor coupling of tight-binding model of graphene on the spectrum of plasmon excitations. The nearest-neighbor tight-binding model was previously used to calculate plasmon…
A highly accurate self-consistent particle code to simulate the beam-beam collision in $e^+e^-$ storage rings has been developed. It adopts a method of solving the Poisson equation with an open boundary. The method consists of two steps:…
Silicene (a monolayer of silicon atoms) is a quantum spin-Hall insulator, which undergoes a topological phase transition into other insulators by applying external field such as electric field, photo-irradiation and antiferromagnetic order.…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
We study the performance of a hybrid Graphene-Boron Nitride {GNR-BN} armchair nanoribbon {a-GNR-BN} MOSFET at its ballistic transport limit. We consider three geometric configurations 3p, 3p+1 and 3p+2 of a-GNR-BN with BN atoms embedded on…
Dopants positioned near edges in nanostructured graphene behave differently from bulk dopants. Most notable, the amount of charge transferred to delocalized states (i.e. doping efficiency) depends on position as well as edge chirality. We…