Theoretical spectral function of CH3NH3PbI3 hybrid perovskite around the Fermi level

Abstract

Methylammonium lead iodide CH₃NH₃PbI₃ (MAPI) is one of the hybrid organic–inorganic perovskites (HOIPs) widely considered for photovoltaic devices. Since photoemission is possibly the best technique for the experimental determination of the bands, we have calculated photoemission spectra at the main photon energies available at conventional laboratories (He I - 21.2 eV, He II - 40.8 eV) by performing fully relativistic Spin-Polarized Relativistic Korringa–Kohn–Rostoker (SPRKKR) calculations. Similarly, we have studied how s- and p-polarization affect to the calculated spectra. These studies could help to reach a better understanding of photoemission measurements on MAPI.