Related papers: Charge migration in metal-organic frameworks
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only…
Metal-organic frameworks (MOFs) symbolize the particular class of hybrid crystalline, nano-porous materials made of either discrete metal ions or clusters with organic linkers. Past studies on MOFs-based materials largely focused on…
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge transport in OMCs is conventionally categorized into two…
This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs). A hybrid functional approach is applied to analyze…
We present a theoretical study of ac charge transport arising from adiabatic temporal variation of zero-field spin splitting in a quasi-onedimensional hole system (realized, e.g., in a quantum wire or point contact). As in…
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of…
We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a…
Studies of electronic charge transport through semiconductor double quantum dots rely on a conventional "hole" model of transport in the three-electron regime. We show that experimental measurements of charge transport through a Si double…
Atomic partial charges are parameters of key importance in the simulation of Metal-Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance,…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
The unique electronic properties of amorphous indium gallium zinc oxide (a-IGZO) thin films are closely associated with the complex charge dynamics of the materials. Conventional studies of charge transport in a-IGZO usually involve…
This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…
In this study, we demonstrated experimentally and theoretically that the charge transport mechanism in amorphous Hf$_{0.5}$Zr$_{0.5}$O$_2$ is phonon-assisted tunneling between traps like in HfO$_2$ and ZrO$_2$. The thermal trap energy of…
The hopping model for cargo transport by molecular motors introduced in Refs. goldman1, goldman2, is extended here in order to incorporate the movement of cargo-motor complexes. In this context, hopping process expresses the possibility for…
One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface.…
The orbital angular momentum of electrons offers a promising, yet largely unexplored, degree of freedom for ultrafast, energy-efficient information processing. As the foundation of orbitronics, understanding how orbital currents propagate…
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…
Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…