Related papers: Phonon Interference Effects in Molecular Junctions
Quantum transport for different models of isomer molecules attached to two semi-infinite leads is studied on the basis of Green's function technique. Electronic transport properties are significantly affected by (a) the relative position of…
Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…
We investigate the electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules suspended between gold (111) electrodes by first-principles calculations within the framework of density functional theory. It is found…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…
We demonstrate tuning of the phononic thermal conductance in single molecules with carbon-chain backbones through modifications of terminal groups and halogen substitution of hydrogen atoms. Our simulations focus on intrinsic molecular…
Electrically connected and plasmonically enhanced molecular junctions combine the optical functionalities of high field confinement and enhancement (cavity function), and of high radiative efficiency (antenna function) with the electrical…
The effect of electron-phonon (e-ph) coupling on thermal transport across metal-nonmetal interfaces is yet to be completely understood. In this paper, we use a series of molecular dynamics (MD) simulations with e-ph coupling effect included…
Introduction (2) Experimental background: Test beds (8) Theoretical approaches: A microscopic model(10) The electron-phonon coupling(14)Time and energy scales(15) Theoretical methods(19)Numerical calculations(28) Incoherent vs. coherent…
Molecular junctions are a versatile test bed for investigating thermoelectricity on the nanoscale1-10 and contribute to the design of new cost-effective environmentally-friendly organic thermoelectric materials11. It has been suggested that…
In the present work we theoretically analyze thermoelectric transport in single-molecule junctions (SMJ) characterized by strong interactions between electrons on the molecular linkers and phonons in their nuclear environments where…
We present experimental measurements of the thermal boundary conductance (TBC) from $77 - 500$ K across isolated heteroepitaxially grown ZnO films on GaN substrates. These data provide an assessment of the assumptions that drive the phonon…
In transport calculations for molecular junctions based on density functional theory the choice of exchange and correlation functional may dramatically affect the results. In particular local and semi-local functionals tend to…
Interactions between mesoscopic devices induced by interface acoustic phonons propagating in the plane of a two-dimensional electron system (2DES) are investigated by phonon-spectroscopy. In our experiments ballistic electrons injected from…
We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
We study the effect of system-bath coupling strength on quantum thermal transport through the interface of two weakly coupled anharmonic molecular chains using quantum self-consistent phonon approach. The heat current shows a resonant to…
Quantum interference in coherent transport through single molecular rings may provide a mechanism to control current in molecular electronics. We investigate its applicability by using a single-particle Green function method combined with…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several…
The transport through a quantum-scale device may be characterized by the transmission eigenvalues. These values constitute a junction PIN code where, for example, in single-atom metallic contacts the number of transmission channels is also…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…