Theoretical spectral function of CH3NH3PbI3 hybrid perovskite around the Fermi level

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 sand p-polarization affect to the calculated spectra. These studies could help to reach a better understanding of photoemission measurements on MAPI.

Automated summary

In this study, we calculated the photoemission spectra of MAPI at the main photon energies available in conventional laboratories (He I -21.2 eV, He II -40.8 eV) using fully relativistic Spin-Polarized Relativistic Korringa-Kohn-Rostoker (SPRKKR) calculations. We also investigated the effects of s and p polarization on the calculated spectra. These findings provide valuable insights into photoemission measurements on MAPI.