Research data for: Understanding and exploiting interfacial interactions between phosphonic acid functional groups and co-evaporated perovskites

Substrate interfaces are particularly crucial for the growth and quality of co-evaporated PSCs. However, adoption of SAM-HTLs for co-evaporated perovskite absorbers is complicated by the underexplored interaction of such perovskites with phosphonic acid functional groups.

In this work, we highlight how exposed phosphonic acid functional groups impact the initial phase and final bulk crystal structures of co-evaporated perovskites and their resultant PCE. The explored surface interaction is mediated by hydrogen bonding with interfacial iodine, leading to increased formamidinium iodide adsorption, persistent changes in perovskite structure, and stabilization of bulk α-FAPbI3, hypothesized as being due to kinetic trapping.