Atomic Many-Body Selectivity in Cubic CsPbI3 Solar Cell Memristor

Using DFT+DMFT, we show the importance of spin-orbit coupling together with multi-orbital interactions in prescribing the reconstructed electronic state of the cubic CsPbI3 crystal. Considering realistic Coulomb parameter values and Pb-spin-orbit interaction, we uncover relevant key features in the one-particle spectral functions for the Pb-6p and I-5p orbitals of semiconducting CsPbI3 bulk crystal and the role played by p and n doping relevant for band-selective metallicity and current-voltage characteristics. The implication of our study for cubic CsPbI3 is expected to be an important step to understanding the electronic structure of pure and doped broadband solar cell-based memristor materials for neuromorphic computing.