Optical Properties of Organic Perovskite Materials for Finite Nanostructures

Abstract

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.