Role of polaron pair diffusion and surface losses in organic semiconductor devices

By applying Monte Carlo simulations we find that the extraction of bound polaron pairs (PP) at the electrodes is an important loss factor limiting the efficiency of organic optoelectronic and photovoltaic devices. Based upon this finding, we develop a unified analytic model consisting of exact Onsager theory describing the dissociation of PP in organic donor-acceptor heterojunctions, the Sokel-Hughes model for the extraction of free polarons at the electrodes, as well as of PP diffusion leading to the aforementioned loss mechanism, which was not considered previously. Our approach allows us to describe the simulation details on a macroscopic scale and to gain fundamental insights, which is important in view of developing an optimized photovoltaic device configuration.