Modeling photo-generated charge extraction in bulk heterojunction nanoparticles

We present a drift-diffusion model for predicting currents generated through the absorption of solar energy inside bulk heterojunction organic nanoparticles, which are, for example, promising nanomaterials for photo-catalytic water splitting. By coupling a model of the internal microstructure of the nanoparticle with the electronic properties, we show how different characteristics of the microstructure influence the efficiency of the conversion of solar energy into electrical energy. Our model provides a foundation for using computational modeling to optimize the design of photocatalytic nanoparticles.