Simulations on photovoltaic conversion in perovskite solar cells by solving hierarchical equations of motion

Understanding the mechanism of photovoltaic conversion in perovskite solar cells (PSCs) remains a great challenge. In this work, we have simulated the charge generation, transport and recombination in PSCs under standard AM 1.5G sunlight on the basis of solving hierarchical equations of motion with model Hamiltonian. Reasonable current/voltage characteristics, power conversion efficiency (PCE), and incident photon to current conversion efficiency (IPCE) can be obtained by investigating different interaction with respect to the interfacial recombination. Moreover, it is found that the interfacial charge transfer (CT) states can greatly affect the current/voltage characteristics, which is elucidated by analyzing the density of states. Dynamics response of current to sunlight or bias is demonstrated and the intrinsic temperature effect on PCE is also discussed.