相关论文: Modeling electronic structure and transport proper…

Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…

We study the electronic structure of graphene in the presence of either sevenfolds or eightfolds by using a gauge field-theory model. The graphene sheet with topological defects is considered as a negative cone surface with infinite…

We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…

Graphene ripples possess peculiar essential properties owing to the strong chemical bonds, as an investigation using first principle calculations clearly revealed. Various charge distributions, bond lengths, energy bands, and densities of…

The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…

We investigate the electronic transport properties of copper-graphene composites using a density-functional framework. Conduction in composites by varying the interface distance of a copper/graphene/copper (Cu/G/Cu) interface models was…

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…

We have recently shown that by using a scaling approach for randomly distributed topological defects in graphene, reliable estimates for transmission properties of macroscopic samples can be calculated based even on single-defect…

Graphyne (GY) and graphdiyne (GDY)-based materials represent an intriguing class of two-dimensional (2D) carbon-rich networks with tunable structures and properties surpassing those of graphene. However, the challenge of fabricating…

We describe how to apply the recursive Green's function method to the computation of electronic transport properties of graphene sheets and nanoribbons in the linear response regime. This method allows for an amenable inclusion of several…

Since its first isolation in 2004, graphene has been found to host a plethora of unusual electronic transport phenomena, making it a fascinating system for fundamental studies in condensed-matter physics as well as offering tremendous…

We study carrier transport through graphene on SrTiO$_3$ substrates by considering relative contributions of Coulomb and resonant impurity scattering to graphene resistivity. We establish that charged impurity scattering must dominate…

Hydrodynamic electrons in high-mobility graphene devices have demonstrated great potential in establishing an electronic analogue of relativistic quantum fluid in solid-state systems. One of the key requirements for observing viscous…

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…

Electrons and holes in clean, charge-neutral graphene behave like a strongly coupled relativistic liquid. The thermo-electric transport properties of the interacting Dirac quasiparticles are rather special, being constrained by an emergent…

Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…

We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to graphite. The properties we have focused on are the elastic…

The full counting statistics for the charge transport through an undoped graphene sheet in the presence of strong potential impurities is studied. Treating the scattering off the impurity in the s-wave approximation, we calculate the…

Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of…

We implement a bottom-up multiscale approach for the modeling of defect localization in $C_{6n^2}H_{6n}$ islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the…