Related papers: Modeling edge effects in Graphene Nanoribbon Field…
The electric-field effect on the electronic and magnetic properties of triangular and hexagonal graphene quantum rings with zigzag edge termination is investigated by means of the single-band tight-binding Hamiltonian and the mean-field…
Electronic states at the ends of a narrow armchair nanoribbon give rise to a pair of non-locally entangled spins. We propose two experiments to probe these magnetic states, based on magnetometry and tunneling spectroscopy, in which…
We study the effect of a sharply localized magnetic field on the electron transport in a strip (ribbon) of graphene sheet, which allows to give results for the transmission and reflection probability through magnetic barriers. The magnetic…
This work presents a Green's function approach, originally implemented in graphene with well-defined edges, to the surface of a strong 3D Topological Insulator (TI) with a sequence of proximitized superconducting (S) and ferromagnetic (F)…
The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…
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…
Electron devices based on graphene have lately received a considerable interest; in fact, they could represent the ultimate miniaturization, since the active area is only one atom tick. However, the gapless dispersion relation of graphene…
We improvise a novel approach to carry out first-principles simulations of graphene-based vertical field effect tunneling transistors that consist of a graphene$|${\it h}-BN$|$graphene multilayer structure. Within the density functional…
Graphane and graphene are both two-dimensional materials but of different bonding configurations, which can result in distinct thermal conduction properties. We simulate thermal conduction in graphane nanoribbons (GANRs) using the…
Using classical molecular dynamics simulation, we have studied the effect of edge-passivation by hydrogen (H-passivation) and isotope mixture (with random or supperlattice distributions) on the thermal conductivity of rectangular graphene…
Electronic properties of bilayer graphene are distinct from both the conventional two dimensional electron gas and monolayer graphene due to its particular chiral properties and excitation charge carrier dispersions. We study the effect of…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
We aim to provide engineers with an introduction to the non-equilibrium Green's function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and…
Investigating topological effects in materials requires often the modeling of material systems as a whole. Such modeling restricts system sizes, and makes it hard to extract systematic trends. Here, we investigate the effect of M\"obius…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
We study the transport property for armchair-edge graphene nanoribbons (AGNRs) with an adatom coupling to a semi-infinite quantum wire. Using the nonequilibrium Green's function approach with tight-binding approximation, we demonstrate that…
We study numerically the effects of edge and bulk disorder on the conductance of graphene nanoribbons. We compute the conductance suppression due to localization induced by edge scattering. We find that even for weak edge roughness,…
We investigate the edge-state magnetism of graphene nanoribbons using projective quantum Monte Carlo simulations and a self-consistent mean-field approximation of the Hubbard model. The static magnetic correlations are found to be short…
In this article we derive the lattice Green Functions (GFs) of graphene using a Tight Binding Hamiltonian incorporating both first and second nearest neighbour hoppings and allowing for a non-orthogonal electron wavefunction overlap. It is…
Accurate modeling of the pi-bands of armchair graphene nanoribbons (AGNRs) requires correctly reproducing asymmetries in the bulk graphene bands as well as providing a realistic model for hydrogen passivation of the edge atoms. The commonly…