Related papers: Transport through molecular junctions with a noneq…
Understanding phonon transport at a molecular scale is fundamental to the development of high-performance thermoelectric materials for the conversion of waste heat into electricity. We have studied phonon and electron transport in alkane…
We investigate on the same footing the time-dependent electronic transport properties and vibrational dynamics of a molecular junction. We show that fluctuations of both the molecular vibron displacement and the electronic current across…
We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…
Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…
We study coherent phonon transport through organic, \pi-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected…
We study the heat transport due to phonons in nanomechanical structures using a phase space representation of non-equilibrium Green's functions. This representation accounts for the atomic degrees of freedom making it particularly suited…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
We theoretically study the electrical transport properties of a single level quantum dot connected to two normal conducting leads, which is coupled to the lattice vibrations. We determine the current through the quantum dot in two different…
We study phonon transport in junctions of two harmonic reservoirs coupled together by a spring. The exact steady-state heat currents and thermal conductance are calculated using nonequilibrium Green's functions. We find that the heat…
We study the low-energy electronic properties of a junction made of two crossed metallic carbon nanotubes of general chiralities. We derive a tight binding tunneling matrix element that couples low-energy states on the two tubes, which…
In standard molecular junctions, a molecular structure is placed between and connected to metal leads. Understanding how mechanical tuning in such molecular junctions can change heat conductance has interesting applications in nanoscale…
We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each…
We present a procedure to determine transmission eigenchannels for coherent phonon transport in nanoscale devices using the framework of nonequilibrium Green's functions. We illustrate our procedure by analyzing a one-dimensional chain,…
We study the nonlinear interfacial thermal transport across atomic junctions by the quantum self-consistent mean field (QSCMF) theory based on nonequilibrium Green's function approach; the QSCMF theory we propose is very precise and matches…
We study an electron that interacts with phonons or other linear or nonlinear excitations as it resonantly tunnels. The method we use is based on mapping a many-body problem in a large variational space exactly onto a one-body problem. The…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
We consider a quantum dot, affected by a local vibrational mode and contacted to macroscopic leads, in the non-equilibrium steady-state regime. We apply a variational Lang-Firsov transformation and solve the equations of motion of the Green…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…