相关论文: Frontier orbitals control dynamical disorder in mo…
We perform a MonteCarlo simulation in order to study the connection between the morphology and the transport properties of grain boundaries (GBs) in graphene. We explore the configurational space of GBs to generate ensembles of realistic…
Transport through molecular devices with strong coupling to a single vibrational mode is considered in the case where the vibration is damped by coupling to the environment. We focus on the weak tunneling limit, for which a rate equation…
In recent years, a plethora of methods combining deep neural networks and partial differential equations have been developed. A widely known and popular example are physics-informed neural networks. They solve forward and inverse problems…
Periodic and disordered media are known to possess different transport properties, either classically or quantum-mechanically. This has been exhibited by effects such as Anderson localization in systems with disorder and the existence of…
The charge transfer integral, site energy and the stacking angle fluctuations are used to study the hole and electron transport in recently synthesized dialkyl substituted thienothiophene caped benzobisthiazole (BDHTT-BBT) and…
The wave-particle duality of massive macromolecules -- such as the fullerene C$_{60}$ -- is a well-established quantum phenomenon. However, whether the quantum behavior of large organic molecules actively dictates the macroscopic structure…
We studied spin transport in four organic semiconductors (OSCs) with different electronic properties, with Fe and Co as the top and bottom ferromagnetic (FM) contacts, respectively. Magnetoresistance (MR) effects were observed up to room…
A theory of spin-polarized electron transport in ferromagnet-semiconductor heterostructures, based on a unified semiclassical description of ballistic and diffusive transport in semiconductors, is outlined. The aim is to provide a framework…
We investigate the electronic transport behavior of Fano-Anderson (FA) systems, consisting of a one-dimensional finite backbone chain and an attached side-group of varying length. The tight-binding model within the non-equilibrium Green's…
Despite extensive existing studies, a complete understanding of the role of disorder in affecting the physical properties of two-dimensional Dirac fermionic systems remains a standing challenge, largely due to obstacles encountered in…
Inducing magnetic moment in otherwise nonmagnetic two-dimensional semiconducting materials is the key first step to design spintronic materials. Here, we study the absorption of transition-metals on pristine and defected single-layer…
A standard drift-diffusion model of space charge wave propagation in semiconductors has been studied numerically and analytically under dc voltage bias. For sufficiently long samples, appropriate contact resistivity and applied voltage -…
We study the effects of disorder on the interlayer transport properties of disordered semiconductor bilayers outside of the quantum Hall regime by performing self-consistent quantum transport calculations. We find that the addition of…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
We study theoretically orbital effects of a parallel magnetic field applied to a disordered superconducting film. We find that the field reduces the phase stiffness and leads to strong quantum phase fluctuations driving the system into an…
Higher-order nodal line semimetals represent a recently proposed topological semimetal class that harbors bulk nodal lines and features gapless hinge Fermi arc excitations, governed by the bulk-hinge correspondence. In this study, we…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…
The structural degrees of freedom of a material are the various distortions most straightforwardly activated by external stimuli. A highly successful design strategy in materials chemistry involves controlling these individual distortions…
Electronic conductivity in organic materials is well-established. Both semiconductive and metallic behavior is observed in (quasi) 0-, 1-, 2- and 3-dimensional carbon-based materials and is applied in a wide range of commercial devices.…