Making use of a generalized Green’s function technique and Landauer formalism, the temperature depended current-voltage (I-V) characteristics of C60 molecule, sandwiched between two metallic electrodes are numerically investigated. In addition, the influence of the electron-phonon coupling strength on the electronic properties of the molecule is studied. The I-V characteristics of the molecule ...

We report on a self-consistent ab initio technique for modeling quantum transport properties of atomic and molecular scale nanoelectronic devices under external bias potentials. The technique is based on density functional theory using norm conserving nonlocal pseudopotentials to define the atomic core and nonequilibrium Green’s functions ~NEGF’s! to calculate the charge distribution. The model...

The electronic behavior of metallic carbon nanotubes under the influence of externally applied electric fields is investigated using the Non-Equilibrium Green’s function method self consistently coupled with three-dimensional (3D) electrostatics. A nearest neighbor tight binding model based on a single pz orbital for constructing the device Hamiltonian is used. The 3D Poisson equation is solved...

Thermoelectric effect enables direct conversion between thermal and electrical energy and provides an alternative route for power generation and refrigeration. Hereby it is important to find materials with a high thermoelectric performance. In this sense, in the present work, we study the behavior of the thermoelectric properties of functionalized graphene grain boundaries by employing non-equi...