Related papers: Charge Transport in Dendrimer Melt using Multiscal…
We discuss the effect of the dielectric environment (insulators and metal gates) on electronic transport in two-dimensional (2D) transition metal dichalcogenides (TMD) monolayers. We employ well-known ab initio methods to calculate the…
Recent demonstrations of inverted thermal activation of charge mobility in polymer field-effect transistors have excited the interest in transport regimes not limited by thermal barriers. However, rationalization of the limiting factors to…
We studied the recombination dynamics of charge carriers in organic bulk heterojunction solar cells made of the blend system poly(2,5-bis(3-dodecyl thiophen-2-yl) thieno[2,3-b]thiophene) (pBTCT-C12):[6,6]-phenyl-C61-butyric acid methyl…
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute transport and solute rejection due to charge interactions remain…
The charge transport of electron doped Mott insulators on a triangular lattice is investigated within the t-J model based on the partial charge-spin separation fermion-spin theory. The conductivity spectrum shows a low-energy peak and the…
Monte Carlo simulation of the charge carrier transport in disordered nonpolar organic materials has been carried out. As a suitable model we considered the model of quadrupolar glass. A general formula for the temperature and field…
We investigate electron transport through single conjugated molecules - including benzenedithiol, oligo-phenylene-ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different…
Organic solar cells must separate strongly bound electron-hole pairs into free charges. This is achieved at interfaces between electron donor and acceptor organic semiconductors. The most popular electron acceptor is the fullerene…
Pigment organelles known as melanosomes disperse or aggregate in a melanophore in response to hormones. These movements are mediated by the microtubule motors kinesin-2 and cytoplasmic dynein. However, the force generation mechanism of…
The temperature dependence of a charge mobility in a model DNA based on Holstein Hamiltonian is calculated for 4 types of homogeneous sequences It has turned out that upon rescaling all 4 types are quite similar. Two types of rescaling,…
We present dynamics calculations showing how electron-correlation-driven charge migration occurring in the correlation band of ionized molecules can lead to a redistribution of the charge increasing the stability of the system. These…
We investigate the itinerant ferromagnetism using a diluted spin-fermion model, derived from a repulsive Hubbard model, where itinerant fermions are coupled antiferromagnetically to auxiliary fields in a three-dimensional simple cubic…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
We develop a two-fluid model (TFM) for heat transfer in dense non-Brownian suspensions. Specifically, we propose closure relations for the inter-phase heat transfer coefficient and the thermal diffusivity of the particle phase based on…
Cellular cargo can be bound to cytoskeletal filaments by one or multiple active or passive molecular motors. Recent experiments have shown that the presence of auxiliary, nondriving motors, results in an enhanced processivity of the cargo,…
In this paper, we address the role of electron-electron interactions on the velocities of spin and charge transport in one-dimensional systems typified by conjugated polymers. We employ the Hubbard model to model electron-electron…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…
The scattering of carriers by charged dislocations in semiconductors is studied within the framework of the linearized Boltzmann transport theory with an emphasis on examining consequences of the extreme anisotropy of the scattering…
We have examined the electrical transport in disordered molecular solids. It has been found that mobility is a function of electric field and temperature due to hopping conduction. Several theoretical models for charge transport in…
We provide a phenomenological formula which describes the low-frequency optical absorption of charge carriers in disordered systems with localization. This allows to extract, from experimental data on the optical conductivity, the relevant…