Optimization of organic solar cells by kinetic Monte Carlo simulations

Simulations based on kinetic Monte Carlo (kMC) methods provide a powerful and versatile tool to gain a deep understanding of nanoscale processes in organic bulk-heterojunction (BHJ) solar cells and to guide their optimization. We developed a simulation algorithm to model a state-of-the-art solar cell device comprised of a polymer:fullerene active layer and show that we are able to reproduce the current-voltage (JV) characteristics of a fabricated device. A major influence on device performance is found to be the dielectric constant of the organic materials.