Related papers: On the theory of charge transport and entropic eff…
Charge transport through molecular junctions is often described either as a purely coherent or a purely classical phenomenon, and described using the Landauer-B\"uttiker formalism or Marcus theory, respectively. Using a generalised quantum…
Marcus and Landauer-Buttiker approaches to charge transport through molecular junctions describe two contrasting mechanisms of electronic conduction. In previous work, we have shown how these charge transport theories can be unified in the…
Off-resonant charge transport through molecular junctions has been extensively studied since the advent of single-molecule electronics and it is now well understood within the framework of the non-interacting Landauer approach. Conversely,…
For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…
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…
We present a consistent theory of energy balance and conversion in a single-molecule junction with strong interactions between electrons on the molecular linker (dot) and phonons in the nuclear environment where the Marcus-type electron…
In this paper we address the topic of inelastic electron scattering in mesoscopic quantum transport. For systems where only elastic scattering is present, Landauer theory provides an adequate description of transport that relates the…
We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…
Landauer's formula is the standard theoretical tool to examine ballistic transport in nano- and meso-scale junctions, but it necessitates that any variation of the junction with time must be slow compared to characteristic times of the…
Redox molecular junctions are molecular conduction junctions that involve more than one oxidation state of the molecular bridge. This property is derived from the ability of the molecule to transiently localize transmitting electrons,…
This thesis investigates the mechanically controlled break junctions, with a particular emphasis on elucidating the behaviour of molecular currents at room temperature. The core of this experimental investigation involves a detailed…
We present a quaternion-inspired formalism specifically developed to evaluate the electric current that traverses a single molecule subjected to an externally applied voltage. The molecule of interest is covalently connected to two small…
The conductance of single molecule junctions is calculated using a Landauer approach combined to many-body perturbation theory MBPT) to account for electron correlation. The mere correction of the density-functional theory eigenvalues,…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
We demonstrate that a simple phenomenological approach can be used to simulate electronic conduction in molecular wires under thermal effects induced by the surrounding environment. This "Landauer-B\"uttiker's probe technique" can properly…
Understanding how the mechanism of charge transport through molecular tunnel junctions depends on temperature is crucial to control electronic function in molecular electronic devices. With just a few systems investigated as a function of…
Motivated by recent experiments [Lee et al. Nature 498, 209 (2013)], we present here a detailed theoretical analysis of the Joule heating in current-carrying single-molecule junctions. By combining the Landauer approach for quantum…
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…
The dynamics of Brownian motion has widespread applications extending from transport in designed micro-channels up to its prominent role for inducing transport in molecular motors and Brownian motors. Here, Brownian transport is studied in…
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…