Related papers: Charge migration in metal-organic frameworks
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we…
The present study examines the electronic transport characteristics of amorphous semiconductors through TOF measurements and numerical simulations. The primary objective is to determine the DOS in amorphous selenium (a-Se) and to assess the…
Metal-organic frameworks (MOFs) are a highly tunable class of crystalline materials where metal atoms or clusters are connected by organic linkers. They offer a versatile platform for exploring quantum phenomena such as entangled magnetism,…
Off-resonant charge transport through molecular junctions has been extensively studied since the advent of single-molecule electronics and it is now well understood within the framework of the non-interacting Landauer approach. Conversely,…
We discuss methods of Optimal Transportation Theory and its relations to problems in quantum mechanics. This essentially means that the cost function is some Hamiltonian $H(q,p)$ on a phase space (symplectic manifold), and the marginal…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
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…
Bloch-Boltzmann transport theory fails to describe the carrier diffusion in current crystalline organic semiconductors, where the presence of large-amplitude thermal molecular motions causes substantial dynamical disorder. The charge…
We developed a theory of charge transport in a system of non-interacting polarons. The theory was conducted to a compact relation through a nonperturbative method based on electron-phonon Hamiltonian. The derived final result represents…
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…
We present a novel theory of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal…
To gain insight into the mechanism of charge-ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2M$^{n+}$ $\rightarrow$ M$^{(n+1)+}$ + M$^{(n-1)+}$, we (1) review and reconsider the charge state…
Charge carrier transport in single-layer graphene with one-dimensional charged defects is studied theoretically. Extended charged defects, considered an important factor for mobility degradation in chemically-vapor-deposited graphene, are…
Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) are emerging as a unique class of 2D electronic materials. However, intrinsically semiconducting 2D c-MOFs with gaps in the Vis-NIR and high charge carrier mobility have been…
We show that the semi-classical model of conduction breaks down if the mean free path of charge carriers is smaller than a typical extension of their wavefunction. This situation is realized for sufficiently slow charge carriers and leads…
The nonlocal electron-phonon couplings in organic semiconductors responsible for the fluctuation of intermolecular transfer integrals has been the center of interest recently. Several irreconcilable scenarios coexist for the description of…
We have explored spin, charge and orbitally ordered states in La1-xSrxMnO3 (0 < x < 1/2) using model Hartree-Fock calculations on d-p-type lattice models. At x=1/8, several charge and orbitally modulated states are found to be stable and…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
We fabricated NiFe$_\textrm{2}$O$_\textrm{x}$ thin films on MgAl$_2$O$_4$(001) substrates by reactive dc magnetron co-sputtering varying the oxygen partial pressure during deposition. The fabrication of a variable material with oxygen…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…