Modeling and size control of CsPbBr₃ perovskite quantum dots

Abstract

CsPbBr ₃ perovskite nanocrystals (NCs) have recently garnered a lot of attention owing to its applications in solar cells, next-generation displays, and other optoelectronic devices that can surpass the performance of currently existing semiconductors. By synthesizing NCs of sizes smaller than the Bohr-exciton diameter, one can control the photoluminescence peaks. However, at this quantum confinement level, there is a dearth of simulation studies to elaborate recent experimental studies on the chemical equilibrium as the major mechanism for the size control of NCs. Here, we present the first instance of a Kinetic Monte Carlo (KMC) investigation to capture this phenomenon. We demonstrate that the size of NCs is inversely proportional to the solution phase Br concentration and is in a qualitative agreement with experimental results. The proposed modeling framework can be extended to other ABX ₃ perovskite NCs.