相关论文: Electron Transfer on Impurity doped Graphene Nanor…

We theoretically study the electrical, thermal and thermoelectric transport properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green's function approach in the ballistic transport regime,…

We present the first principle calculations of the electrical properties of graphene sheet/h-BN heterojunction(GS/h-BN) and 11-armchair graphene nanoribbon heterojunction(11-AGNR/h-BN), which were carried out using the density functional…

We study the transport properties, in particular, the thermoelectric figure of merit ZT of armchair graphene nanoribbons, AGNR-N (for N=4-12, with widths ranging from 3.7 to 13.6~\AA) through strain engineering, where N is the number of…

We developed a unified mesoscopic transport model for graphene nanoribbons, which combines the non-equilibrium Green's function (NEGF) formalism with the real-space {\pi}-orbital model. Based on this model, we probe the spatial…

With nonequilibrium Green's function approach combined with density functional theory, we perform an ab initio calculation to investigate transport properties of graphene nanoribbon junctions self-consistently. Tight-binding approximation…

A theoretical study of the magnetoelectronic properties of zigzag and armchair bilayer graphene nanoribbons (BGNs) is presented. Using the recursive Green's function method, we study the band structure of BGNs in uniform perpendicular…

The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…

We investigate the combined influence of structural defects and uniaxial longitudinal strain on the electronic transport properties of armchair graphene nanoribbons using the numerical approach based on the semiempirical tight-binding…

By combining density functional theory and nonequilibrium Green's function, we study the electronic and transport properties of monolayer black phosphorus nanoribbons (PNRs). First, we investigate the band-gap of PNRs and its modulation by…

We consider finite ribbons of graphene with armchair orientation of their edges to study in detail impurity effects on specific Dirac-like modes. In the framework of Anderson hybrid model of impurity perturbation, a possibility for Mott…

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…

We investigate the influence of strain on the electrical properties of graphene nanoribbons that have potential applications in making sensors and other optoelectronic devices. In particular, we chose pristine armchair graphene nanoribbons…

We investigate the effect of edge defects (vacancies) and impurities (substitutional dopants) on the robustness of spin-polarization in graphene nanoribbons (GNRs) with zigzag edges, using density-functional-theory calculations. We found…

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…

A heterojunction tunneling field effect transistor based on armchair graphene nanoribbons is proposed and studied using ballistic quantum transport simulation based on 3D real space nonequilibrium Green's function formalism. By using low…

We characterize the transport properties of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompass both monovalent and divalent ligands, hydrogenated defects…

The electronic properties of antimonene, single-layer Sb, are attracting great attention. In this paper, spin transport in armchair antimonene nanoribbon (ASbNR) is investigated. Following the tight-binding model, we calculate both the…

We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation…

We have used molecular dynamics to calculate the thermal conductivity of symmetric and asymmetric graphene nanoribbons (GNRs) of several nanometers in size (up to ~4 nm wide and ~10 nm long). For symmetric nanoribbons, the calculated…

Quantum-dot states in graphene nanoribbons (GNR) were calculated using density-functional theory, considering the effect of the electric field of gate electrodes. The field is parallel to the GNR plane and was generated by an inhomogeneous…