Influence of static disorder and polaronic band formation on interfacial electron transfer in organic photovoltaic devices

Understanding the interfacial charge-separation mechanism in organic photovoltaics requires, due to its high level of complexity, bridging between chemistry and physics. To elucidate the charge separation mechanism, we present a fully quantum dynamical simulation of a generic one-dimensional Hamiltonian, which physical parameters model prototypical PCBM or $\text{C}_{60}$ acceptor systems. We then provide microscopic evidence of the influence random static and dynamic potentials have on the interfacial charge-injection rate. In particular, we unveil that dynamic potentials, due to strong electron-vibration interactions, can lead to the formation of polaronic bands. Such dynamical potentials, when compared to random static potentials, can provide the main detrimental influence on the efficiency of the process of interfacial charge-separation.