Effects of molecular dipole orientation on the exciton binding energy of CH3NH3PbI3

We present a simple interacting tight-binding model for excitons, which is used to investigate the dependence of the exciton binding energy of CH3NH3PbI3 over the disorder induced by the molecular motion at room temperature. The model is fitted to the electronic structure of CH3NH3PbI3 by using data from density-functional theory and Born-Oppenheimer ab initio molecular dynamics, and it is solved in the mean-field approximation. When a finite-scale analysis is performed to extract the energetic of the excitons at experimental concentrations we find that disorder in general reduces the binding energy of about 10%. This suggests that the excitonic properties of CH3NH3PbI3 largely depend on the electronic structure of the PbI3 inorganic lattice.