Kinetic Monte Carlo modeling of the equilibrium-based size control of CsPbBr3 perovskite quantum dots in strongly confined regime

Semiconducting lead halide perovskite quantum dots (QDs) have recently garnered a lot of attention owing to its applications in solar cells and next-generation displays. Recently, crystal size of CsPbBr3 QDs was experimentally demonstrated to be inversely proportional to the supersaturation of bromine. This was a very peculiar and counterintuitive observation but there is a dearth of simulation studies to explain this phenomenon. Here, we develop a Kinetic Monte Carlo framework for the synthesis of CsPbBr3 QDs by directly taking into account the presence of bromine rich surface and its effect on the size-control of QDs. The proposed model is able to explain the inverse relationship between the crystal size of CsPbBr3 QDs and [Br](sol), and has been validated against experimental data. The model also captures the incipient fast crystal growth and demonstrate crystal size saturation. The model can also be extended to other ABX(3) perovskite QDs. Published by Elsevier Ltd.