Related papers: Molecular Transport Junctions: Vibrational Effects
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
By using nonequilibrium Green's functions and the equation of motion method, we formulate a self-consistent field theory for the electron transport through a single molecular junction (SMJ) coupled with a vibrational mode. We show that the…
The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of…
We study electron transport in polycyclic hydrocarbon molecules attached to two semi-infinite one-dimensional metallic electrodes by the use of Green's function formalism. Parametric calculations based on the tight-binding framework are…
This work deals with the one-dimensional Hubbard model. It has seven chapters: 1. Introduction; 2. The Hubbard Model; 3. Algebraic Representation for the Hilbert Space of the 1D Hubbard Model; 4. Pseudoparticle Perturbation Theory; 5.…
Theoretical foundations of electron transport in mesoscopic systems, based on Landauer theory, Master equations or Onsager linear thermodynamics, are revisited to show that the noniteracting electrons model is insufficient to describe…
Understanding and quantifying the fundamental physical property of coherence of thermal excitations is a long-standing and general problem in physics. The conventional theory, i.e. the phonon gas model, fails to describe coherence and its…
We review recent progresses in the theoretical description of correlation and quantum fluctuation phenomena in charge transport through single molecules, quantum dots, and quantum wires. A variety of physical phenomena is addressed,…
In a molecular junction (MJ) which connects two electrical leads, electron-phonon coupling has significant effects on the transport properties. However, the MJ is not thermally isolated and the phonons can be coupled to another thermal…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
Electromigrated nanoscale junctions have proven very useful for studying electronic transport at the single-molecule scale. However, confirming that conduction is through precisely the molecule of interest and not some contaminant or metal…
The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a high-conductance regime (contact). In order to characterize…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
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…
Vibrationally coupled electron transport through single-molecule junctions is considered. Reviewing our recent theoretical work, we show that electron-hole pair creation processes represent the key to understand the vibrational excitation…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
We present a theoretical analysis of heat transport through a single-molecule junction with two possible transport channels for electrons where interactions between electrons on the molecule and phonons in the nuclear environment is strong…
We show that individual vibrational modes in single-molecule junctions with asymmetric molecule-lead coupling can be selectively excited by applying an external bias voltage. Thereby, a non-statistical distribution of vibrational energy can…