Related papers: Charge migration in metal-organic frameworks
The non-equilibrium tunnel transport processes are considered in a square lattice of metallic nanogranules embedded into insulating host. Based on a simple model with three possible charging states (+,-, or 0) of a granule and three kinetic…
Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…
Explicit energy-transport equations for the spinorial carrier transport in ferromagnetic semiconductors are calculated from a general spin energy-transport system that was derived by Ben Abdallah and El Hajj from a spinorial Boltzmann…
Unraveling the behavior of the electrons in the copper-oxygen planes of cuprate superconductors remains a challenge. Here we examine the electronic charge redistribution among planar copper and oxygen orbitals and the charge gap using the…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
We analyze a model that accounts for the inherently large thermal lattice fluctuations associated to the weak van der Waals inter-molecular bonding in crystalline organic semiconductors. In these materials the charge mobility generally…
General properties of the hopping transport of charge carriers in amorphous organic and inorganic materials are discussed. We consider the case where the random energy landscape in the materials is strongly spatially correlated. This is a…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
The anisotropic charge carrier mobilities of two phenancene series compounds such as dibenzo[a,c]picene (DBP) and tribenzo[a,c,k]tetraphene (TBT) is investigated based on the first-principle calculations and Marcus-Hush theory. The…
This contribution presents numerical simulations of N-electron dynamics in heterocyclic five-membered ring molecules to shed light on the effect of molecular symmetry on charge migration. Laser-driven dynamics is studied using the hybrid…
We study a one-dimensional chain of identical atoms with two electronic orbitals and two electrons per atom, subject to an external oscillating pressure that periodically modulates the lattice spacing. This leads to time-dependent intra-…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
The family of molecular conductors TMTTF/TMTSF-X demonstrates almost all known electronic phases in parallel with a set of weak structural modifications of anion ordering and mysterious structureless transitions. Only in early 2000's their…
Building on the recent success of a quantum-classical method for computing transport properties in the Holstein model with a single phonon mode [P. Mitri\'c et al., Phys. Rev. B ${\bf 111}$, L161105 (2025)], we now assess its reliability in…
The quasi-one-dimensional organic conductors (TMTTF)$_2X$ with non-centrosymmetric anions commonly undergo charge- and anion-order transitions upon cooling. While for compounds with tetrahedral anions ($X$ = BF$_4^-$, ReO$_4^-$, and…
General properties of the transport of charge carriers (electrons and holes) in disordered organic materials are discussed. It was demonstrated that the dominant part of the total energetic disorder in organic material is usually provided…
Optimizing energy and charge transport is key in design and implementation of efficient two-dimensional (2D) conductive metal-organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role of…
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…
Computer simulation of the hopping charge transport in disordered organic materials has been carried out explicitly taking into account charge-charge interactions. This approach provides a possibility to take into account dynamic…