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

Kevin-Davis Richler (1) , Didier Mayou (1)

1 NEEL - OPTIMA - Optique et Matériaux

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, whose physical parameters model prototypical Phenyl-C 61-butyric acid methyl ester or 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.

Domaines: Physique [physics]; Matière Condensée [cond-mat]; Science des matériaux [cond-mat.mtrl-sci]

Kevin-Davis Richler, Didier Mayou. Influence of static disorder and polaronic band formation on the interfacial electron transfer in organic photovoltaic devices. Physical Review B, 2019, 99 (19), pp.195151. ⟨10.1103/PhysRevB.99.195151⟩. ⟨hal-02400983⟩