相关论文: Numerical simulation of organic semiconductor devi…
The ratio between mobility and diffusion parameters is derived for a Gaussian-like density of states. This steady-state analysis is expected to be applicable to a wide range of organic materials (polymers or small molecules) as it relies on…
Design of modern nanostructured semiconductor devices often calls for simulation tools capable of modeling arbitrarily-shaped multiscale geometries. In this work, to this end, a discontinuous Galerkin (DG) method-based framework is…
Doped organic semiconductors are critical to emerging device applications, including thermoelectrics, bioelectronics, and neuromorphic computing devices. It is commonly assumed that low conductivities in these materials result primarily…
Electro-thermal transport phenomena in semiconductors are described by the non-isothermal drift-diffusion system. The equations take a remarkably simple form when assuming the Kelvin formula for the thermopower. We present a novel,…
Solving real-world nonlinear semiconductor device problems modeled by the drift-diffusion equations coupled with the Poisson equation (also known as the Poisson-Nernst-Planck equations) necessitates an accurate and efficient numerical…
Organic semiconductors are indispensable for today's display technologies in form of organic light emitting diodes (OLEDs) and further optoelectronic applications. However, organic materials do not reach the same charge carrier mobility as…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
The general theory for quantum simulation of cubic semiconductor n-MOSFETs is presented within the effective mass equation approach. The full three-dimensional transport problem is described in terms of coupled transverse subband modes…
A generalised phase-space kinetic Boltzmann equation for highly non-equilibrium charged particle transport via localised and delocalised states is used to develop continuity, momentum and energy balance equations, accounting explicitly for…
In this paper, we study a model for the transport of an external component, e.g., a surfactant, in variably saturated porous media. We discretize the model in time and space by combining a backward Euler method with the linear Galerkin…
We provide a phenomenological formula which describes the low-frequency optical absorption of charge carriers in disordered systems with localization. This allows to extract, from experimental data on the optical conductivity, the relevant…
Achieving efficient and accurate simulation of the radiative transfer has long been a research challenge. Here we introduce the general synthetic iterative scheme as an easy-to-implement approach to address this issue. First, a macroscopic…
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…
This study investigates numerical methods to solve nonlinear transport problems characterized by various sorption isotherms with a focus on the Freundlich type of isotherms. We describe and compare second order accurate numerical schemes,…
Simulations of charge transport in amorphous semiconductors are often performed in microscopically sized systems. As a result, charge carrier mobilities become system-size dependent. We propose a simple method for extrapolating a…
A new diagrammatic quantum Monte Carlo approach is proposed to deal with the imaginary time propagator involving both dynamic disorder (i.e., electron-phonon interactions) and static disorder of local or nonlocal nature in a unified and…
An improved numerical scheme is proposed for advection-dominated advection-diffusion problem. The scheme is based on Galerkin finite element method (FEM) with basis enriched with approximations to residual-free bubbles. The stabilisation…
We have developed efficient numerical algorithms for solving 3D steady-state Poisson-Nernst-Planck (PNP) equations with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are…
As applied to the numerical simulation of electron transport and scattering processes in semiconductors an efficient model describing the scattering of electrons by the ionized impurities is proposed. On the example of GaAs at 77 and 300 K…
In this paper the Boltzmann equation describing the carrier transport in a semiconductor is considered. A modified Chapman-Enskog method is used, in order to find approximate solutions in the weakly non-homogeneous case. These solutions…