相关论文: Inter-base Electronic Coupling for transport throu…

Some recent results for a three--dimensional, semi--classical, tight--binding model for DNA show that there are two types of polarons, named radial and twist polarons, that can transport charge along the DNA molecule. However, the existence…

Charge-carrier transport in a paradigmatic semicrystalline polymer semiconductor (P3HT) is important for both fundamental understanding and applications. In samples with enhanced structural disorder due to ad-hoc point defects, the mobility…

We develop a correlation-corrected transport theory in order to predict ionic and polymer transport properties of membrane nanopores in physical conditions where mean-field electrostatics breaks down. The experimentally observed low KCl…

We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…

We study voltage driven translocation of a single stranded (ss) DNA through a membrane channel. Our model, based on a master equation (ME) approach, investigates the probability density function (pdf) of the translocation times, and shows…

In this first-principles study, we investigated the thermoelectric properties of the full-Heusler compound CsK$_2$Sb at different compressive strains. This material exhibits a valence band structure with significant effective mass…

In typical flat-band models, defined as nearest-neighbor tight-binding models, flat bands are usually pinned to the special energies, such as top or bottom of dispersive bands, or band-crossing points. In this paper, we propose a simple…

We present an extension of the work of D'Amato and Pastawski on electron transport in a one-dimensional conductor modeled by the tight binding lattice Hamiltonian and in which inelastic scattering is incorporated by connecting each site of…

A two-state model Hamiltonian is proposed to model the coupling of twisting displacements to charge-transfer behavior in the ground and excited states of a general monomethine dye molecule. This coupling may be relevant to the molecular…

Recent experiments indicated that disorder effect in DNA may lead to a transition of the charge transport mechanism from band resonant tunnelling to thermal activated hopping. In this letter, based on Mott's variable-range hopping theory we…

We theoretically investigate the transport properties of a weak coherent input field scattered by an ensemble of $\Lambda$-type atoms coupled to a one-dimensional photonic crystal waveguide. In our model, the atoms are randomly located in…

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…

Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…

Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…

Transport in disordered systems often occurs via the variable range hopping (VRH) in the dilute carrier density limit, where electrons hop between randomly distributed localized levels. We study the nonequilibrium transport by a uniform DC…

The aim of this work is to simulate the charge transport in a monolayer graphene on different substrates. This requires the inclusion of the scatterings of the charge carriers with the impurities and the phonons of the substrate, besides…

The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…

In this work we propose a model for DNA double helix within the tight-binding framework that incorporates the helicity of the molecules. We have studied localization properties of three DNAsequences,the periodic poly(dG)-poly(dC) and…

The electronic structure of an infinite poly-guanine - poly-cytosine DNA molecule in its dry A-helix structure is studied by means of density-functional calculations. An extensive study of 30 nucleic base pairs is performed to validate the…

The interplay between inter- and intra-chain charge transport in bulk polythiophene in the hopping regime has been clarified by studying the conductivity as a function of frequency (up to 3 THz), temperature and doping level. We present a…