The influence of electron transport at perovskite/carbon interfaces to tailor photosupercapacitor devices: A DFT approach

The increasing need for energy storage prompts the exploration of novel materials that may address this requirement. The tailoring of photosupercapacitors is intimately related to this subject. In this study, composite systems based on perovskites are assessed as electron-capturing materials, fullerenes are analyzed as electron-transport layers, and carbon-based structures are used to model the design of an electrode for photosupercapacitors. The interaction of perovskites with fullerenes was evaluated to elucidate the role played on charge transfer, electron transport, and quantum capacitance. A thorough investigation on electron transport and current response was assessed in the device formed of the CH 3 NH 3 PbI 3 perovskite with an inorganic surface termination, and a carbon nanostructure such as the C 60 fullerene and graphene. The present work may serve as a tool to design novel materials intended to be implemented in photosupercapacitors and to guide the synthesis of such materials with desired properties. • Electron transport in perovskite/ETL was simulated to evidence a solar cell behavior. • A tool to predict the carbon structure was used to design an energy storage device. • Theoretical analyses confirm physisorption at the perovskite/fullerenes interface. • Calculations show tunability of electronic structure nature in perovskite surfaces. • A model is given to predict perovskite–ETL–carbon interfaces in photosupercapacitors.