Brownian dynamics simulations of electrons and ions in mesoporous films

This paper presents a simulation model to study charge transport processes in mesoporous films for dye-sensitized solar cells. By simulating electron and ion transport by Brownian dynamics in these films, we achieve a direct relation between the grain connectivity and the effective diffusion coefficients. By comparing the macroscopic properties of a simple cubic and a diamond structured unit cell, we conclude that the latter better resembles the properties of the mesoporous oxide films in comparison with experimental results. The model has been used to optimize the size of the contact area between the interconnected particles in the mesoporous film with respect to the photocurrent.