Carlo de Falco

Carlo de Falco, Riccardo Sacco, Maurizio Verri

This article is an attempt to provide a self consistent picture, including existence analysis and numerical solution algorithms, of the mathematical problems arising from modeling photocurrent transients in Organic-polymer Solar Cells (OSCs). The mathematical model for OSCs consists of a system of nonlinear diffusion-reaction partial differential equations (PDEs) with electrostatic convection, coupled to a kinetic ordinary differential equation (ODE). We propose a suitable reformulation of the model that allows us to prove the existence of a solution in both stationary and transient conditions and to better highlight the role of exciton dynamics in determining the device turn-on time. For the numerical treatment of the problem, we carry out a temporal semi-discretization using an implicit adaptive method, and the resulting sequence of differential subproblems is linearized using the Newton-Raphson method with inexact evaluation of the Jacobian. Then, we use exponentially fitted finite elements for the spatial discretization, and we carry out a thorough validation of the computational model by extensively investigating the impact of the model parameters on photocurrent transient times.

Carlo de Falco, Matteo Porro, Riccardo Sacco et al.

In this article, we continue our mathematical study of organic solar cells (OSCs) and propose a two-scale (micro- and macro-scale) model of heterojunction OSCs with interface geometries characterized by an arbitrarily complex morphology. The microscale model consists of a system of partial and ordinary differential equations in an heterogeneous domain, that provides a full description of excitation/transport phenomena occurring in the bulk regions and dissociation/recombination processes occurring in a thin material slab across the interface. The macroscale model is obtained by a micro-to-macro scale transition that consists of averaging the mass balance equations in the normal direction across the interface thickness, giving rise to nonlinear transmission conditions that are parametrized by the interfacial width. These conditions account in a lumped manner for the volumetric dissociation/recombination phenomena occurring in the thin slab and depend locally on the electric field magnitude and orientation. Using the macroscale model in two spatial dimensions, device structures with complex interface morphologies, for which existing data are available, are numerically investigated showing that, if the electric field orientation relative to the interface is taken into due account, the device performance is determined not only by the total interface length but also by its shape.

Jacopo Corno, Carlo de Falco, Herbert De Gersem et al.

Cavities in linear accelerators suffer from eigenfrequency shifts due to mechanical deformation caused by the electromagnetic radiation pressure, a phenomenon known as Lorentz detuning. Estimating the frequency shift up to the needed accuracy by means of standard Finite Element Methods, is a complex task due to the non exact representation of the geometry and due to the necessity for mesh refinement when using low order basis functions. In this paper, we use Isogeometric Analysis for discretising both mechanical deformations and electromagnetic fields in a coupled multiphysics simulation approach. The combined high-order approximation of both leads to high accuracies at a substantially lower computational cost.

Zeger Bontinck, Jacopo Corno, Herbert De Gersem et al.

In this communication the advantages and drawbacks of the isogeometric analysis (IGA) are reviewed in the context of electromagnetic simulations. IGA extends the set of polynomial basis functions, commonly employed by the classical Finite Element Method (FEM). While identical to FEM with Nédélec's basis functions in the lowest order case, it is based on B-spline and Non-Uniform Rational B-spline basis functions. The main benefit of this is the exact representation of the geometry in the language of computer aided design (CAD) tools. This simplifies the meshing as the computational mesh is implicitly created by the engineer using the CAD tool. The curl- and div-conforming spline function spaces are recapitulated and the available software is discussed. Finally, several non-academic benchmark examples in two and three dimensions are shown which are used in optimization and uncertainty quantification workflows.