Related papers: Thermoelectric Performance of various Benzo-difura…
Using a first principles approach, we study the electron transport properties of two molecules of length 2.5nm which are the building blocks for a new class of molecular wires containing fluorenone units. We show that the presence of side…
Within the framework of nonequilibrium Green's functions, we investigate the thermoelectric transport in a single molecular junction with electron-phonon and electron-electron interactions. By transforming into a displaced phonon basis, we…
The thermoelectric transport through a benzene molecule with three metallic terminals is discussed. Using general local and non-local transport coeffcients, we investigated different conductance and thermopower coefficients within the…
Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…
We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…
The transport through a quantum wire with a side coupled quantum dot is studied. We use the X-boson treatment for the Anderson single impurity model in the limit of $U=\infty $. The conductance presents a minimum for values of T=0 in the…
We present a study of the thermopower $S$ and the dimensionless figure of merit $ZT$ in molecules sandwiched between gold electrodes. We show that for molecules with side groups, the shape of the transmission coefficient can be dramatically…
We study the effect of electron-electron interaction on the transport properties of short clean quantum wires adiabatically connected to reservoirs. Interactions lead to resonances in a multi-channel wire at particular values of the Fermi…
The thermal conductivity and thermoelectric power of a single carbon nanotube were measured using a microfabricated suspended device. The observed thermal conductivity is more than 3000 W/K m at room temperature, which is two orders of…
We study quantum transport through two-terminal nanoscale devices in contact with two particle reservoirs at different temperatures and chemical potentials. We discuss the general expressions controlling the electric charge current, heat…
We demonstrate how redox control of intra-molecular quantum interference in phase-coherent molecular wires can be used to enhance the thermopower (Seebeck coefficient) S and thermoelectric figure of merit ZT of single molecules attached to…
Here we present a theoretical study of the thermoelectric transport through {[}2,2{]}para\-cyclo\-phane-based single-molecule junctions. Combining electronic and vibrational structures, obtained from density functional theory (DFT), with…
We study the thermoelectric properties of rectangular graphene rings connected symmetrically or asymmetrically to the leads. A side-gate voltage applied across the ring allows for the precise control of the electric current flowing through…
Thermopower and electrical resistivity measurements transverse to the conducting chains of the quasi-one-dimensional metal Li(0.9)Mo(6)O(17) are reported in the temperature range 5 K <= T <= 500 K. For T>= 400 K the interchain transport is…
The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and…
The dipoles in ferroelectric copolymer P(VDF-TrFE) can be driven by electric field, introducing phonon transport modulations through polarizing molecular chains. The thermal conductivity in single 75/25 P(VDF-TrFE) nanofibers is found to…
The electron transport through a quantum sphere with three one-dimensional wires attached to it is investigated. An explicit form for the transmission coefficient as a function of the electron energy is found from the first principles. The…
Thermoelectric transport coefficients are determined for semiconductor quantum wires with weak thickness fluctuations. Such systems exhibit anomalies in conductance near 1/4 and 3/4 of 2e^2/h on the rising edge to the first conductance…
The collective amplitude mode of the order parameter in displacive ferroelectrics, termed the ferron, represents the amplitude fluctuations of long-range ordered polarization. At temperatures well below phase transition temperature $T_c$,…
We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…