Related papers: Charge migration in metal-organic frameworks
Electron transport properties of few-electron open quantum dots within the spin-restricted Hartree-Fock approximation are studied. The self-consistent numerical calculations were performed for a whole device, including the semi-infinite…
Studying charge transport in models with nonlocal carrier--phonon interaction is difficult because it requires finite-temperature real-time correlation functions of mixed carrier--phonon operators. Focusing on models with discrete undamped…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
The orientational dependence of charge carrier mobilities in organic semiconductor crystals and the correlation with the crystal structure are investigated by means of quantum chemical first principles calculations combined with a model…
We present a trajectory-resolved framework for charge transport in graphene and related two-dimensional carbon systems beyond the ideal ballistic and fully coherent limits. Transport is described by kinetic Monte Carlo hopping on a…
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
Supplementing the Heisenberg model with a Hubbard-commuting kinetic of electrons adds to its spectrum without interference. One consequence is the precise incorporation of canonical linear spin wave theory within the time-dependent…
Charge migration is a ubiquitous phenomenon with profound implications throughout many areas of chemistry, physics, biology and materials science. The long-term vision of designing functional materials with tailored molecular scale…
We present a theoretical investigation of the voltage-driven metal insulator transition based on solving coupled Boltzmann and Hartree-Fock equations to determine the insulating gap and the electron distribution in a model system -- a one…
We show that a tight-binding one-dimensional chain composed of interacting and non-interacting atomic sites can exhibit multiple mobility edges at different values of carrier energy in presence of external electric field. Within a mean…
A general form of the Hamiltonian for electrons confined to a curved one-dimensional (1D) channel with spin-orbit coupling (SOC) linear in momentum is rederived and is applied to a U-shaped channel. Discretizing the derived continuous 1D…
We explore the charge transport mechanism in organic semiconductors based on a model that accounts for the thermal intermolecular disorder at work in pure crystalline compounds, as well as extrinsic sources of disorder that are present in…
A correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining electronic structure calculations, Molecular Dynamics, and kinetic Monte Carlo…
We suggest universal expressions for the rates of charge transition between molecules in organic disordered semiconductors, which differ between electrons and holes. The donor and acceptor molecules (monomers) are represented in terms of…
The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
Rapid progress in organic electronics demands new highly efficient organic semiconducting materials. Nevertheless, only few materials have been created so far that show reliable band-like transport with high charge mobilities, which…
The synthesis of transition metal heterostructures is currently one of the most vivid fields in the design of novel functional materials. In this paper we propose a simple scheme to predict \emph{band alignment }and \emph{charge transfer}…
Recent investigations of the magnetic properties and the discovery of superconductivity in quasi-one-dimensional triangular lattice organic charge-transfer solids have indicated the severe limitations of the effective 1/2-filled band…