Towards the development of a virtual organic solar cell: an experimental and dynamic Monte Carlo study of the role of charge blocking layers and active layer thickness

Monte Carlo (MC) simulations have been used to fully model organic solar cells. The quantum efficiency and short-circuit current of these virtual devices are in excellent agreement with experimental measurements. Simulations show that, contrary to expectation, indium tin oxide/poly(3,4-ethylenedioxythiophene) poly(styrenesulfonate)/poly(3-hexylthiophene):[6,6]-phenyl-C61-butyric acid methylester (PCBM)/aluminium devices lack effective charge blocking layers at the electrode interfaces. X-ray photoelectron spectroscopy depth profiling shows that despite a PCBM-rich region near the cathode, interface intermixing at the electrodes combined with incomplete PCBM coverage leads to significant interface recombination. This work highlights the effectiveness of MC simulations as a predictive tool and emphasizes the need to control electrode interface processes.