Monte Carlo simulation for investigation of morphology dependent charge transport in bulk-heterojunction organic solar cells

Morphology, the spatial distribution of traps, interdomain connectivity, and phase separation of the active layer play a critical role in the performance of the bulk heterojunction (BHJ) organic solar cells (OSCs). In this work, we utilize the hopping transport model to simulate the effect of morphological and structural parameters on the diffusion coefficient and efficiency of the polymer-fullerene BHJ solar cells. In BHJ solar cells there are two distinct phases as electron transport material (acceptor) and hole transport material (donor). Here we try to create an almost realistic network containing P3HT polymer chains and PCBM clusters for simulating the charge transport in the active layer. The blend ratio of P3HT:PCBM polymers and alignment of these bicontinuous networks of active layer are considered here as the morphological parameter affecting the cell performance. The dependency of the charge transport on such morphological parameters is obtained in this study by using Monte Carlo continues time random walk simulations.