Optical Properties of Organic Perovskite Materials for Finite Nanostructures

We examine the effect of the structural confinement on optical properties of organic lead halide perovskite supercells of various shapes. With a set of 8-band tight-binding parameters that reproduce the bulk band gaps and offsets of MAPb (I/ Br/Cl)3 that have been known through DFT simulations, we explore the band gap of finite supercells that have homogeneous and mixed halides. This preliminary work already delivers a set of information that is useful for potential device designs because band gaps of organic lead halide perovskite supercells are rarely understood, particularly for realistically sized finite structures.