Related papers: Charge Transport in Dendrimer Melt using Multiscal…
We have investigated the charge carrier transport in organic molecular semiconductors. It has been found that mobility is a function of electric field and temperature due to hopping conduction. Several theoretical models for charge…
We consider charge and thermal transport properties of magnetically active paramagnetic molecular dimer. Generic properties for both transport quantities are reduced currents in the ferro- and anti-ferromagnetic regimes compared to the…
A two-dimensional mathematical model for cells migrating without adhesion capabilities is presented and analyzed. Cells are represented by their cortex, which is modelled as an elastic curve, subject to an internal pressure force. Net…
Earlier reports demonstrated that ternary organic solar cells (OSC) made of donor polymers (D) blended with different mixtures of fullerene acceptors (A:A) performed very similarly. This finding is surprising, as the corresponding fullerene…
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant electron-phonon and electron-electron interactions are nearly…
We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the polarization of the…
Accurate modeling of charge transport and both thermal and luminescent radiation is crucial to the understanding and design of radiative thermal energy converters. Charge carrier dynamics in semiconductors are well-described by the…
In this work we use a three-dimensional Pauli master equation to investigate the charge carrier mobility of a two-phase system, which can mimic donor-acceptor and amorphous- crystalline bulk heterojunctions. Our approach can be separated…
General properties of charge carrier transport in disordered organic materials are discussed. Spatial correlation between energies of transport sites determines the form of the drift mobility field dependence. Particular kind of spatial…
The charge transfer integral, site energy and the stacking angle fluctuations are used to study the hole and electron transport in recently synthesized dialkyl substituted thienothiophene caped benzobisthiazole (BDHTT-BBT) and…
A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes.…
Reported electron and hole mobilities, and their saturation velocities, in diamond span orders of magnitude across the literature. We attribute this dispersion primarily to (i) the electric-field window probed in TCT measurements, (ii) the…
This study systematically investigates the regulation mechanisms of backbone topology (tri-/tetracyclic arenes), substitution positions, and functional groups on charge transport properties through molecular design of…
We investigated the charge carrier mobility in pristine poly(3-hexyl thiophene-2,5-diyl) (P3HT):[6,6]-phenyl-C61 butyric acid methyl ester (PCBM) blend devices by applying the time resolved photoconductivity experiment in dependence on the…
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…
The influence of ordered regions (micro crystallites and aggregates) in the other wise disordered polymer host matrix on field and temperature dependence of mobility (\mu) has been simulated. Increase in concentration of ordered regions…
Thermoelectric power (TEP) is measured in bilayer graphene for various temperatures and charge-carrier densities. At low temperatures, measured TEP well follows the semiclassical Mott formula with a hyperbolic dispersion relation. TEP for a…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
We explore multi-terminal quantum transport through a benzene molecule threaded by an Aharonov-Bohm flux $\phi$. A simple tight-binding model is used to describe the system and all the calculations are done based on the Green's function…
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…