Contributions of the lead-bromine weighted bands to the occupied density of states of the hybrid tri-bromide perovskites

Abstract

The electronic structure of methylammonium lead bromide (CH3NH3PbBr3) single crystals has been investigated through a combination of resonant photoemission and theoretical modeling. There are Pb spectral contributions throughout the valence band. Importantly, the electronic structure at the top of the valence band is found to be dominated by the hybridized Pb-Br bands, not methylammonium bromide. The results line up with the partial density of states obtained from density functional theory and confirm that much of the valence band has some Pb spectral weight.