相关论文: Atomistic Green's Function Method supported by ab …

Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr…

Electronic transport in a carbon nanotube (CNT) metal-oxide-semiconductor field effect transistor (MOSFET) is simulated using the non-equilibrium Green's functions method with the account of electron-phonon scattering. For MOSFETs,…

We study the electronic transport in a molecular junction in which each site is coupled to a local phonon bath using the non-equilibrium Green's function method. We observe the length period of the oscillatory conductance in odd-numbered…

We use the non-equilibrium Green function (NEGF) method in the ballistic limit to provide a quantitative description of the conductance of graphene pn junctions - an important building block for graphene electronics devices. In this paper,…

We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…

We present an extension of the modular recursive Green's function method (MRGM) for ballistic quantum transport to include magnetic fields. Dividing the non-separable two-dimensional scattering problem into separable substructures allows us…

We investigate the effect of vibrational degrees of freedom on the linear thermoelectric transport through a single-level quantum dot described by the spinless Anderson-Holstein impurity model. To study the effects of strong electron-phonon…

We compute both electron- and phonon transmissions in thin disordered silicon nanowires. Our atomistic approach is based on tight-binding and empirical potential descriptions of the electronic and phononic systems, respectively. Surface…

We consider heat transport across a harmonic chain of charged particles, with transverse degrees of freedom, in the presence of a uniform magnetic field. For an open chain connected to heat baths at the two ends we obtain the nonequilibrium…

We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…

Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…

We discuss the general transport properties of superconducting quantum point contacts. We show how these properties can be obtained from a microscopic model using nonequilibrium Green function techniques. For the case of a one-channel…

A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…

With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that…

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…

Non equilibrium Green's function methods are regularly used to calculate current and charge densities in nanoscale (both molecular and semiconductor) conductors under bias. This method is mainly used for ballistic conduction but may be…

The aim of this review is to develop the kinetic theory of phonons in classical particle chains to a point which allows comparing the kinetic theory of normally conducting chains, with an anharmonic pinning potential, to the kinetic theory…

In this paper we present a general formulation for electronic transport that combines strong correlation effects with broadening and quantum coherence, and illustrate it with a simple example ("spin blockade") that clearly demonstrates all…

We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's Function formalism. Realistic device structures with an…

We present a proof of an exact equivalence of the two approaches that are most used in computing conductance in quantum electron and phonon transport: the wave function matching and Green's functions methods. We can obtain all the…