Fig. 5: Structural distortion correlation with strong STEs emission in 2D lead bromide perovskites revealed by DFT calculations.
From: Regulating Pb off-centering distortion for white-light emission in 2D halide perovskites
Calculated partial charge densities of electron (cyan) and hole (yellow) wavefunctions in the STE state for C3 (a) and C6 (b) perovskites. c Representative calculated configuration coordinate diagram of the ground and excited states for C3 perovskite. \({E}_{{{\rm{s}}}{{\rm{t}}}}\), \({E}_{{{\rm{PL}}}}\), and \({E}_{{{\rm{d}}}}\) are the energies of self-trapping, emission, and lattice deformation, respectively. d Calculated Est and EPL for C3-C6 perovskites.
