Related papers: Charge migration in metal-organic frameworks
Starting from a general $N$-band Hamiltonian with weak spatial and temporal variations, we derive a low energy effective theory for transport within one or several overlapping bands. To this end, we use the Wigner representation that allows…
Charge transport is well understood in both highly ordered materials (band conduction) or highly disordered ones (hopping conduction). In moderately disordered materials -- including many organic semiconductors -- the approximations valid…
We investigate a series of liquid-crystalline phthalocyanines (metal-free and Cu, Zn, Ni, Co complexes) by correlating their vibrational signatures with their electronic performance in organic thin-film transistors (OTFTs). Raman…
An operator formalism is developed for a description of charged electron-hole complexes in magnetic fields. A novel unitary transformation of the Hamiltonian that allows one to partially separate the center-of-mass and internal motions is…
Organometallic halide perovskites (OMHPs) have undergone remarkable developments as highly efficient optoelectronic materials for a variety of applications. Several studies indicated the critical role of defects on the performance of OMHP…
Magneto-transport properties are investigated in a binary alloy ring subjected to an Aharonov-Bohm (AB) flux \phi within a single-band non-interacting tight-binding framework. In the first part, we expose analytically the behavior of…
The charge transport mechanism in amorphous oxide semiconductors (AOS) is a matter of controversial debates. Most theoretical studies so far neglected the percolation nature of the phenomenon. In this article, a recipe for theoretical…
The charge carrier transport in metal phthallocyanine based disordered thin films has been investigated. Charge carrier mobility in these disordered thin films strongly depends on the electric field and temperature due to hopping…
Nonlocal transport, which goes beyond the Ohm's law, can be a key in understanding systems with topological order or edge states. Here we report an unusual nonlocal charge transport in the nodal-line semimetal ZrTe$_5$ that occurs in the…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time…
High charge mobility in active layers of organic electronic devices is often necessary for their efficient operation. As a result, search for high-mobility materials among the plethora of synthesizable organic semiconductors is of paramount…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
We discuss the nature of charge transfer in molecular conductors upon connecting to two metallic contacts and imposing a voltage bias across them. The sign of the charge transfer (oxidation vs. reduction) depends on the position of the…
Transport properties of the multicomponent quantum many-body systems obeying Haldane's fractional exclusion statistics are studied in one dimension. By computing the finite-size spectrum under twisted boundary conditions, we explicitly…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
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…
Charge carriers in graphene are chiral quasiparticles ("massless Dirac fermions"). Graphene provides therefore an amazing opportunity to study subtle quantum relativistic effects in condensed matter experiment. Here I review a theory of one…
Whether at phenomenological or microscopic levels, most theoretical approaches to charge transport through molecular junctions postulate or attempt to justify microscopically the existence of a dominant molecular orbital (MO). Within such…