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Graphene as a one-atom-thick platform for infrared metamaterial plays an important role in optical science and engineering. Here we study the unique properties of some plasmonic waveguides based on graphene nano-ribbon. It is found that a…
We introduce a technique to calculate thermal conductivity in disordered nanostructures: a finite-difference time-domain (FDTD) solution of the elastic wave equation combined with the Green-Kubo formula. The technique captures phonon wave…
We investigate the effect of thermal fluctuations on the mechanical properties of nanotubes by employing tools from statistical physics. For 2D sheets it was previously shown that thermal fluctuations effectively renormalize elastic moduli…
We discuss the contribution of edge scattering to the conductance of graphene nanoribbons and nanoflakes. Using different possible types of the boundary conditions for the electron wave function at the edge, we found dependences of the…
Carbon nanoscroll is a unique topologically open configuration of graphene nanoribbon possessing outstanding properties and application perspectives due to its morphology. However molecular dynamics study of nanoscrolls with more than a few…
Using first-principles plane wave calculations we predict that electronic and magnetic properties of graphene nanoribbons can be affected by defect-induced itinerant states. The band gaps of armchair nanoribbons can be modified by hydrogen…
Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…
We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…
Armchair graphene nanoribbons, when forming a superlattice, can be classified in different topological phases, with or without edge states. By means of tight-binding and classical molecular dynamics (MD) simulations, we studied the…
Understanding how the mechanical behavior of materials deviates at the nanoscale from the macroscopically established concepts is a key challenge of particular importance for graphene, given the complex interplay between its nanoscale…
We discuss the role of spin-flip scattering of electrons from the magnetized edges in graphene nanoribbons. The spin-flip scattering is associated with strong fluctuations of the magnetic moments at the edge. Using the Boltzmann equation…
We discuss the electronic properties of graphene and graphene nanoribbons including "pseudo-Rashba" spin-orbit coupling. After summarizing the bulk properties, we first analyze the scattering behavior close to an infinite mass and zigzag…
Finite graphene nanoribbon (GNR) heterostructures host intriguing topological in-gap states (Rizzo, D. J. et al.~\textit{Nature} \textbf{2018}, \textit{560}, 204]). These states may be localized either at the bulk edges, or at the ends of…
We study the infrared dynamics of low-energy atoms interacting with a sample of suspended graphene at finite temperature. The dynamics exhibits severe infrared divergences order by order in perturbation theory as a result of the singular…
A graphene nano-ribbon with armchair edges is known to have no edge state. However, if the nano-ribbon is in the quantum spin Hall (QSH) state, then there must be helical edge states. By folding a graphene ribbon to a ring and threading it…
In this work, we investigated the effect of knots in the thermal transport of graphene nanoribbons through non-equilibrium molecular dynamics simulations. We considered the cases of one, two, and three knots are present. Temperature jumps…
The effects of edge irregularity and mixed edge shapes on the characteristics of graphene nanoribbon transistors are examined by self-consistent atomistic simulations based on the non-equilibrium Green's function formalism. The minimal…
Edge-induced gap states in finite phosphorene layers are examined using analytical models and density functional theory. The nature of such gap states depends on the direction of the cut. Armchair nanoribbons are insulating, whereas…
Graphene nanoribbons (GNRs) are thin strips of graphene with unique properties due to their structure and nanometric dimensions. They stand out as basic components for the construction of different types of nanoelectromechanical systems…
We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…