Polarization tunable photogenerated carrier transfer of CH3NH3PbI3/polyvinylidene fluoride heterostructure

The integration of ferroelectrics and organic-inorganic halide perovskites could be a promising way to facilitate the separation of electron-hole pairs and charge extraction for the application of solar cells. To explore the effect of the external ferroelectric layer on the CH3NH3PbI3 (MAPbI(3)) side, we perform first-principles calculations to study the charge transfer properties of the MAPbI(3)/polyvinylidene fluoride (PVDF) heterostructure. Our calculations demonstrate that the ferroelectric polarization pointing to the PVDF side can clearly facilitate the separation of photo-induced carriers and enhance charge extraction from MAPbI(3), while opposite polarization direction hinders the charge extraction and collection. Notably, the carrier behavior at the interface is strongly tuned by the electric field associated with the ferroelectric polarization. In addition, excited state simulation confirms the tunable charge transfer of the MAPbI(3)/PVDF heterojunction. Therefore, the polarization-driven charge transfer mechanism provides a route for fabricating the ferroelectrics-based high-efficiency photovoltaics and switchable diode devices. Published by AIP Publishing.