Related papers: Non-linear thermoelectrics of molecular junctions …
The methods of non-equilibrium thermodynamics of systems with an interface have been applied to the study of transport processes in semiconductor junctions. A complete phenomenological model for drift-diffusion processes in a junction has…
In this paper we revisit the thermocouple model, as a linear irreversible thermodynamic energy converter. As is well known, the linear model of the thermocuple is one of the classics in this branch. In this model we note two types of…
Inspired by some recent experiments and numerical works related to nanoresonators, we perform classical molecular dynamics simulations to investigate the thermal expansion and the ability of the device to act as a strain sensor assisted by…
We analyze various limits of vibrationally coupled resonant electron transport in single-molecule junctions. Based on a master equation approach, we discuss analytic and numerical results for junctions under a high bias voltage or weak…
We study a model of a thermoelectric nanojunction driven by vibrationally-assisted tunneling. We apply the reaction coordinate formalism to derive a master equation governing its thermoelectric performance beyond the weak…
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…
Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…
We analyze the dynamics of a nanomechanical oscillator coupled to an electrical tunnel junction with an arbitrary voltage applied to the junction and arbitrary temperature of electrons in leads. We obtain the explicit expressions for the…
Molecular junctions and similar devices described by an energy dependent transmission coefficient can have a high linear response thermoelectric figure of merit. Since such devices are inherently non-linear, the full thermodynamic…
Metal-string complexes in the quasi-1D framework may play an important role in molecular electronics by serving not only as nanoscale interconnects but also as active functional elements for nanoelectronic devices. However, because of the…
We investigate a quadruple quantum dot setup that can be employed to sense the temperature of an electrically isolated remote target reservoir. Such a setup was conceived earlier by S\'anchez et. al. (New Journal of Physics, 19, 113040) as…
Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…
The quest for good thermoelectric materials and/or high-efficiency thermoelectric devices is of primary importance from theoretical and practical points of view. Low-dimensional structures with quantum dots or molecules are promising…
The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can…
We experimentally investigate nonlinear couplings between vibrational modes of strings of cold ions stored in linear ion traps. The nonlinearity is caused by the ions' Coulomb interaction and gives rise to a Kerr-type interaction…
We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reach thermal…
The methods of non-equilibrium thermodynamics of systems with an interface have been applied to the study of thermionic emission processes in abrupt semiconductor junctions, including the effects of surface states . Our analysis covers…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
We investigate the transient effects occurring in a molecular quantum dot described by an Anderson-Holstein Hamiltonian which is instantly coupled to two fermionic leads biased by a finite voltage. In the limit of weak electron-phonon…
A vibrational model of heat transfer in simple liquids with soft pairwise interatomic interactions is discussed. A general expression is derived, which involves an averaging over the liquid collective mode excitation spectrum. The model is…