相关论文: Stability and electronic structure of covalently f…

A non-perturbative model for graphene optical nonlinearity is developed for the study of ultrafast pulse propagation along a monolayer, as in the case of graphene-comprising nanophotonic integrated waveguides. This graphene `hot electron'…

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…

The effect of the SiO$_2$ substrate on a graphene film is investigated using realistic but computationally convenient energy-optimized models of the substrate supporting a layer of graphene. The electronic bands are calculated using…

The enormous stiffness and low density of graphene make it an ideal material for nanoelectromechanical (NEMS) applications. We demonstrate fabrication and electrical readout of monolayer graphene resonators, and test their response to…

We derive an analytic expression for the geometric Hall viscosity of non-interacting electrons in a single graphene layer in the presence of a perpendicular magnetic field. We show that a recently-derived formula in [C. Hoyos and D. T. Son,…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

Graphene extraordinary strength, stiffness and lightness have generated great expectations towards its application in flexible electronics and as mechanical reinforcement agent. However, the presence of lattice defects, unavoidable in…

In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…

Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…

We study the effects of covalent functionalization of single wall carbon nanotubes (CNT) on their elastic properties. We consider simple organic molecules -NH, -NH2, -CH2, -CH3, -OH attached to CNTs' surface at various densities. The…

Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…

Correlated mobility fluctuations are considered in the physics-based carrier number fluctuation deltaN low-frequency noise (LFN) compact model of single-layer graphene field effect transistors (GFET) in the present study. Trapped charge…

The possibility to control the commensurability and distance between graphene layers separated by a dielectric spacer is considered by the example of a heterostructure consisting of double-layer graphene separated by atomic layers of argon.…

MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…

The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…

We have computationally investigated absorption spectra of a specifically configured set of graphene-based molecules involving (1) a sp2 bare graphene sheet; (2) framed graphene sheets containing different chemical addends terminating…

We investigate the quantum many-body instabilities for electrons on the honeycomb lattice at half-filling with extended interactions, motivated by a description of graphene and related materials. We employ a recently developed fermionic…

We study the effect of Coulomb interaction between charge carriers on the properties of graphene monolayer, assuming that the strength of the interaction is controlled by the dielectric permittivity of the substrate on which the graphene…

Van der Waals heterostructures are constructed by stacking different atomic layers and can inherit many novel electronic and optical properties from the constituting atomic layers. Mechanical stability is of key importance for the high…

Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…