Related papers: Vibron transport in macromolecular chains
We study the transport of charge due to polarons in a model of DNA which takes in account its 3D structure and the coupling of the electron wave function with the H--bond distortions and the twist motions of the base pairs. Perturbations of…
The Davydov model of energy transfer in molecular chains is reconsidered assuming the distance dependence of the exciton hopping term. New equations of motion for phonons and excitons are derived within the coherent state approximation.…
In the present work, we theoretically analyze the steady-state thermoelectric transport through a single-molecule junction with a vibrating bridge. Thermally induced charge current in the system is explored using a nonequilibrium Green's…
Transport phenomena are studied for a binary (AB) alloy on a rigid square lattice with nearest-neighbor attraction between unlike particles, assuming a small concentration $c_v$ of vacancies $V$ being present, to which $A(B)$ particles can…
The ground state of the Holstein molecular crystal model in one dimension is studied using the Global-Local variational method, analyzing in particular the total energy, kinetic energy, phonon energy, and interaction energy over a broad…
We investigate the role of momentum for the transport of magnetization in the spin-1/2 Heisenberg chain above the isotropic point at finite temperature and momentum. Using numerical and analytical approaches, we analyze the autocorrelations…
We consider the interaction between electrons and molecular vibrations in the context of electronic transport in nanoscale devices. We present a method based on non-equilibrium Green's functions to calculate both equilibrium and…
Dynamic Hubbard models describe the fact that the wavefunction of an electron in an atomic orbital expands when a second electron occupies the orbital. These models give rise to superconductivity driven by lowering of kinetic energy when…
Understanding the thermal vibrations and thermal transport in amorphous materials is an important but long-standing issue in several theoretical and practical fields. Using direct molecular dynamic simulations, we demonstrate that the…
Understanding the transport mechanism of electronic excitations in conjugated polymers is key to advancing organic optoelectronic applications, such as solar cells, OLEDs and flexible electronics. While crystalline polymers can be studied…
Starting from Holstein's work on small polaron hopping, the evolution equations for localized and extended states in the presence of atomic vibrations are systematically derived for an amorphous semiconductor. The transition probabilities…
In this work we investigate the interplay between coherent and incoherent charge transport in cytosine-guanine (GC) rich DNA molecules. Our objective is to introduce physically grounded approach to dephasing in large molecules and to…
The evolution of the properties of a finite density electronic system as the electron-phonon coupling is increased are investigated in the Holstein model using the Dynamical Mean-Field Theory (DMFT). We compare the spinless fermion case, in…
In this paper we present theoretical analysis of the electron transport in conducting polymers. We concentrate on the study of the effects of temperature on characteristics of the transport. We treat a conducting polymers in a metal state…
We introduce a heterodimer model in which multiple mechanisms of vibronic coupling and their impact on energy transfer can be explicitly studied. We consider vibronic coupling that arises through either Franck-Condon activity in which each…
We present the electrical transport characteristics of a batch of nano-crystalline diamond films of varying nitrogen concentrations and explain the conduction mechanism by the disordered quasi-superlattice model applied to semiconductor…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
Single-molecule magnets are among the most promising platforms for achieving molecular-scale data storage and processing. Their magnetisation dynamics are determined by the interplay between electronic and vibrational degrees of freedom,…
We develop a theory of a variable range hopping transport in granular conductors based on the sequential electron tunnelling through many grains in the presence of the strong Coulomb interaction. The processes of quantum tunnelling of real…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…