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We study the electronic transport properties of a dual-gated bilayer graphene nanodevice via first principles calculations. We investigate the electric current as a function of gate length and temperature. Under the action of an external…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
Phosphorene is a promising single elemental two-dimensional layered semiconductor with huge potential for future nanoelectronics and spintronics applications. In this work, we investigated the effect of an organic molecule (benzene) in the…
Based on a tight-binding model for the electron system, we investigate the transfer of energy, momentum, and angular momentum mediated by electromagnetic fields among buckminsterfullerene (C$_{60}$) and graphene nano-strips. Our…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
The conductance of one-dimensional nano-wires of interacting electrons connected to non-interacting leads is calculated in the linear response regime. Two different approaches are used: a many-body Green function technique and a relation to…
We investigate the conformation-dependent electron transfer in a biphenyl molecule within a simple tight-binding framework. The overall junction current and circular currents in two benzene rings driven by applied bias voltage are…
We develop a theoretical framework to determine distribution functions in nonequilibrium systems coupled to equilibrium reservoirs, by using the nonequilibrium Green's function technique. As a paradigmatic example, we consider the…
We theoretically investigate the electronic transport properties of curved graphene waveguides by employing non-equilibrium Green's function techniques. We systematically study the dependence of the confined waveguide modes on the potential…
Heat production and dissipation induced by current flow in nanostructures is of primary importance to understand the stability of these systems. These effects have contributions from both electron-phonon and electron-electron interactions.…
Elastic deformations of graphene can significantly change the flow paths and valley polarization of the electric currents. We investigate these phenomena in graphene nanoribbons with localized out-of-plane deformations by means of…
We investigate the transport behavior of polyene molecules sandwiched between two metallic contacts using the non-equilibrium Green's function formalism. We calculate both current and noise power as a function of applied voltage and show…
We computationally study the electrostatic potential profile and current carrying capacity of carbon nanotubes as a function of length and diameter. Our study is based on solving the non equilibrium Green's function and Poisson equations…
Graphane and graphene are both two-dimensional materials but of different bonding configurations, which can result in distinct thermal conduction properties. We simulate thermal conduction in graphane nanoribbons (GANRs) using the…
Recent experimental advances probing coherent phonon and electron transport in nanoscale devices at contact have motivated theoretical channel-based analyses of conduction based on the nonequilibrium Green's function formalism. The…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…