相关论文: Designing all-graphene nanojunctions by covalent f…

We study the influence of transverse electric fields on the interfacial forces between a graphene layer and a carbon nanotube tip by means of atomistic simulations, in which a Gaussian regularized charge-dipole potential is combined with…

Ferroelectricity is intriguing for its spontaneous electric polarization, which is switchable by an external electric field. Expanding ferroelectric materials to two-dimensional limit will provide versatile applications for the development…

Electronic current densities can reach extreme values in highly conducting nanostructures where constrictions limit current. For bias voltages on the 1 volt scale, the highly non-equilibrium situation can influence the electronic density…

We demonstrate the first successful functionalization of epitaxial three-dimensional graphene with metal nanoparticles. The functionalization is obtained by immersing the 3D graphene in a nanoparticle colloidal solution. This method is…

Using ab initio density functional theory and quantum transport calculations based on nonequilibrium Green's function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene nanoribbons…

We delineate a general theoretical framework to determine the substrate-regulated graphene morphology through energy minimization. We then apply such a framework to study the graphene morphology on a substrate with periodic surface grooves.…

We investigate magnetic, charge and transport properties of hexagonal graphene nanoflakes (GNFs) connected to two metallic leads by using the functional renormalization group (fRG) method. The interplay between the on-site and long-range…

The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a…

The graphene and phosphorene nanostructures have a big potential application in a large area of actuals research in physics. However, their methods of synthesis still do not allow the production of perfect materials with an intact molecular…

Control of the edge topology of graphene nanostructures is critical to graphene-based electronics. A means of producing atomically smooth zigzag edges using electronic current has recently been demonstrated in experiments [Jia et al.,…

Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…

Technologically useful and robust graphene-based interfaces for devices require the introduction of highly selective, stable, and covalently bonded functionalities on the graphene surface, whilst essentially retaining the electronic…

With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…

The integration of graphene with complex-oxide heterostructures such as LaAlO$_3$/SrTiO$_3$ offers the opportunity to combine the multifunctional properties of an oxide interface with the electronic properties of graphene. The ability to…

We propose a route to all-graphene integrated electronic devices by exploring the influence of strain on the electronic structure of graphene. We show that strain can be easily tailored to generate electron beam collimation, 1D channels,…

This study theoretically investigated the magnetic properties and electronic structure of a graphene-based nano-spin-valve-like structure. Magnetic nickel layers on both sides of the graphene were considered. A spin-polarized…

An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…

Chemical functionalization of graphene holds promise for various applications ranging from nanoelectronics to catalysis, drug delivery, and nano-assembly. In many of these applications it is critical to assess the rates of electromigration…

The edge reconstruction of zigzag graphene nanoribbons to a stable line of alternatively fused seven and five membered rings with hydrogen passivation has been studied within density functional theory with both localized and extended basis…

Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…