Significant progress has been made in synthesizing organic/inorganic hybrid halide perovskites that show potential for different optoelectronic applications, including LEDs. However, our understanding is still poor when considering doped metal halides. Computational work provides an avenue towards a better understanding of these novel materials. In this work, we present DFT calculations used to study the effects of defects in crystal lattices in metal halide systems. These defects include lattice distortions, doping, and metal and halide substitutions, like in MnNd-doped CsPbBr3. High-accuracy hybrid functionals are used to probe the band structure and calculate effective masses. These functionals, in combination with the ΔSCF method, offer insight into the change in the ground state and excited states of these materials. We show defects directly influence a perovskite’s electronic structure and optical spectra.
