Fig. 7: Density Functional Modeling.

Computed HOMO–LUMO gaps as a function of (a) number of neighboring particles considered (dimers and tetramers are 0.5 nm apart), (b) distance d_ij between two adjacent particles, and (c) applied axial strain, for both CsPbBr₂Cl and CsPbBr₃ particles. All energies are in eV computed at PBE/DZVP level of theory.