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We use non-equilibrium molecular dynamics simulations to study the adverse role of defects including isotopic impurities on the thermal conductivity of carbon nanotubes, graphene and graphene nanoribbons. We find that even in structurally…
The reflectivity properties of graphene with nonzero mass-gap parameter are investigated in the framework of Dirac model using the polarization tensor in (2+1)-dimensional space-time. For this purpose, a more simple explicit representation…
The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that GPUs provide significant speed-ups in comparison…
Carbon-based nanostructures and graphene, in particular, evoke a lot of interest as new promising materials for nanoelectronics and spintronics. One of the most important issue in this context is the impact of external electrodes on…
We report a full self-consistent ab initio calculation of the conductance of a diarylethene-based molecular switch with two graphene electrodes. Our result show the contributions of the resonant states of the molecule, of the electrode…
A thin conducting sheet - graphene, for example - transmits, absorbs, and reflects radiation. A sheet that is very thin, even vanishingly so, can still produce 50% absorption at normal incidence if it has conductivity corresponding to half…
The main goal of our study was investigation of the influence of the deformations (sufficiently large for the establishing the non-zero gap) on electrotransport properties of impure graphene. To achieve this purpose, we implemented the…
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…
This paper is devoted to the inverse design of strained graphene surfaces for the control of electrons in the semi-classical optical-like regime. Assuming that charge carriers are described by the Dirac equation in curved-space and…
The electrical characterisation of graphene, either in plane sheets or in properly geometrised form can be approached using non-contact methods already employed for thin film materials. The extraordinary thinness (and, correspondingly, the…
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…
A sheet of graphene under magnetic bias attains anisotropic surface conductivity, opening the door for realizing compact devices such as Faraday rotators, isolators and circulators. In this paper, an accurate and analytical method is…
The unusual electronic properties of single-layer graphene make it a promising material system for fundamental advances in physics, and an attractive platform for new device technologies. Graphene's spin transport properties are expected to…
Electronic transport properties in armchair shaped edges graphene nanoribbons (AGNRs) doped various impurities have been simulated by the non-equilibrium Green's function approach combined with the first principle calculation based on the…
Applications of the H\"uckel (tight binding) model are ubiquitous in quantum chemistry and solid state physics. The matrix representation of this model is isomorphic to an unoriented vertex adjacency matrix of a bipartite graph, which is…
We study the electronic and transport properties of heterostructures formed by armchair graphene nanoribbons with intersections of finite length. We describe the system by a tight-binding model and calculate the density of states and the…
The atomically-precise controlled synthesis of graphene stripes embedded in hexagonal boron nitride opens up new possibilities for the construction of nanodevices with applications in sensing. Here, we explore properties related to…
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)…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
In this work we address the effects on the conductance of graphene nanoribbons (GNRs) at which organic molecules are side-attached on the ribbon ends. For simplicity, only armchair (AGNRs) and zigzag (ZGNRs) nanoribbons are considered and…