Related papers: Electronic structure of disordered graphene with G…
The rising interest in Dirac materials, condensed matter systems where low-energy electronic excitations are described by the relativistic Dirac Hamiltonian, entails a need for microscopic effective models to analytically describe their…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
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…
An approach is presented which allows a self-consistent description of the fragmentation of single-particle strength for nucleons in finite nuclei employing the Greens function formalism. The self-energy to be considered in the Dyson…
The determination of ultra-long-range molecular potential curves has been reformulated using the Coulomb Greens function to give a solution in terms of the roots of an analytical determinantal equation. For a system consisting of one…
We investigate the effect of different edge types on the statistical properties of both the energy spectrum of closed graphene billiards and the conductance of open graphene cavities in the semiclassical limit. To this end, we use the…
We investigate the low-energy electronic transport across grain boundaries in graphene ribbons and infinite flakes. Using the recursive Green's function method, we calculate the electronic transmission across different types of grain…
Recent progress in controllable functionalization of graphene surfaces enables the experimental realization of complex functionalized graphene nanostructures, such as Sierpinski carpet (SC) fractals. Herein, we model the SC fractals formed…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
The thermal conductance in graphene nanoribbon with a vacancy or silicon point defect (substitution of C by Si atom) is investigated by non-equilibrium Green's function (NEGF) formalism combined with first-principle calculations…
Defects in graphene are of crucial importance for its electronic and magnetic properties. Here impurity effects on the electronic structure of surrounding carbon atoms are considered and the distribution of the local densities of states…
Graphene nanoribbons (GNRs) are natural waveguides for electrons in graphene. Nevertheless, unlike micron-sized samples, conductance is nearly suppressed in these narrow graphene stripes, mainly due to scattering with edge disorder…
We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding…
We have used scanning tunneling microscopy and spectroscopy to resolve the spatial variation of the density of states of twisted graphene layers on top of a highly oriented pyrolytic graphite substrate. Owing to the twist a moire pattern…
Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic…
We report a new computational method based on the recursive Green's function technique for calculation of light propagation in photonic crystal structures. The advantage of this method in comparison to the conventional finite-difference…
Recent advances in experimental techniques emphasize the usefulness of multiple scanning probe techniques when analyzing nanoscale samples. Here, we analyze theoretically dual-probe setups with probe separations in the nanometer range,…
We develop a theory of the quasi-static electrodynamic Green's function of deep subwavelength optical cavities containing an hyperbolic medium. We apply our theory to one-dimensional cavities realized using an hexagonal boron nitride and a…
We explore the rotational degree of freedom between graphene layers via the simple prototype of the graphene twist bilayer, i.e., two layers rotated by some angle $\theta$. It is shown that, due to the weak interaction between graphene…