Fig. 6: DFT calculations of Br- and Sn-doped perovskites.

PDOS of a D_3d-Br₁-C_3v and b D_3d-Sn₁ model. Visualization of the Gamma point with VBM and CBM-associated charge density maps in c D_3d-Br₁-C_3v and d D_3d-Sn₁ model, as well as H point for 5s-contributed charge density map. PDOS: projected density of states.