相关论文: Inter-base Electronic Coupling for transport throu…
We present a theory of non-equilibrium long range charge transfer between donor and acceptor centers in a model polymer mediated by magnetic exciton (Kondo) bound states. Our model produces electron tunneling lengths easily exceeding…
The nonlocal electron-phonon couplings in organic semiconductors responsible for the fluctuation of intermolecular transfer integrals has been the center of interest recently. Several irreconcilable scenarios coexist for the description of…
We study a Hubbard hamiltonian, including a quite general nearest-neighbor interaction, parametrized by repulsion V, exchange interactions Jz, Jperp, bond-charge interaction X and hopping of pairs W. The case of correlated hopping, in which…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…
We point out that single electron charging effects such as Coulomb Blockade (CB) and high-bias staircases play a crucial role in transport through single ultrashort molecules. A treatment of Coulomb Blockade through a prototypical molecule,…
In the present study we revise the possible polaron contribution to the charge and energy transfer over long distances in biomolecules like DNA. The harmonic and the simple inharmonic ($U(x) = x^2/2 - \beta x^3/3$) lattices are considered.…
Measurements of electron transfer rates as well as of charge transport characteristics in DNA produced a number of seemingly contradictory results, ranging from insulating behaviour to the suggestion that DNA is an efficient medium for…
The purpose of this work is to incorporate numerically, in a discontinuous Galerkin (DG) solver of a Boltzmann-Poisson model for hot electron transport, an electronic conduction band whose values are obtained by the spherical averaging of…
We consider a ladder model of DNA for describing carrier transport in a fully coherent regime through finite segments. A single orbital is associated to each base, and both interstrand and intrastrand overlaps are considered within the…
We study the effect of Coulomb interaction between charge carriers on the properties of graphene monolayer, assuming that the strength of the interaction is controlled by the dielectric permittivity of the substrate on which the graphene…
The trajectory surface hopping method has been widely used in the simulation of charge transport in organic semiconductors. In the present study, we employ the machine learning (ML) based Hamiltonian to simulate the charge transport in…
In this paper, we investigate the electronic band structure, lattice dynamics and electron-phonon interaction in $\delta$-NbN, $\varepsilon$-NbN and WC-NbN by performing systematic ab initio calculations based on DFT-GGA. The calculated…
Charge carrier transport in single-layer graphene with one-dimensional charged defects is studied theoretically. Extended charged defects, considered an important factor for mobility degradation in chemically-vapor-deposited graphene, are…
We use a mean-field (Hartree-like) approach to study the conductance of a strongly localized electron system in two dimensions. We find a crossover between a regime where Coulomb interactions modify the conductance significantly to a regime…
We consider the transfer of lattice wave packets through a tilted discrete breather (TDB) in opposite directions in the discrete nonlinear Schr\"{o}dinger model with asymmetric defects, which may be realized as a Bose-Einstein condensate…
This work reports an investigation of electron transport in monoclinic \beta-Ga2O3 based on a combination of density functional perturbation theory based lattice dynamical computations, coupling calculation of lattice modes with collective…
In the presence of external off-resonance and circularly-polarized irradiation, we have derived a many-body formalism and performed a detailed numerical analysis for both the conduction and optical currents in $\alpha-\mc{T}_3$ lattices.…
We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a…
DNA strand displacement is a key reaction in DNA homologous recombination and DNA mismatch repair and is also heavily utilized in DNA-based computation and locomotion. Despite its ubiquity in science and engineering, sequence-dependent…
We prove that the upper electronic bands of k-phase BEDT-TTF salts are adequately modeled by an half-filled tight-binding lattice with one site per cell. The band parameters are derived from recent ab-initio calculations, getting a very…