Modeling and Simulation of Device Performance in Organic Photovoltaics

TL;DR

This paper develops a comprehensive simulation pipeline for organic photovoltaic devices, integrating detailed morphological modeling with exciton dynamics to predict device performance accurately.

Contribution

It introduces a novel mathematical and numerical framework combining morphology and exciton dynamics for in silico device performance prediction.

Findings

Accurate current-voltage curves matching experimental data

Efficient simulation using Newton, Gummel, and Semi-Newton-Gummel schemes

Integration of phase field morphology with exciton dynamics

Abstract

We present a pipeline to study the device performance of organic solar cells in silico. We introduce a mathematical model that includes the dynamics of excitons as well as their dissociation at bulk heterojunctions within the nanomorphology of the active layer. This is combined with realistic morphologies that we obtain from a detailed phase field model. To solve the coupled nonlinear system, we use a finite element discretization, robust linear solvers, and three numerical schemes, Newton, Gummel, and Semi--Newton--Gummel. This allows for an efficient simulation of the complete OPV device and results in current-voltage curves that can readily be compared to measured data.