Improved Perovskite Structural Stability by Halogen Bond from Excessive Lead Iodide via Numerical Simulation

The short lifetime of perovskite solar cell devices limits the application of the technique, which is yet to be resolved, despite many attempts. An important step is made here by the numerical modelling method, which reveals the decomposition kinetics under the protection of halogen bonds from excess PbI2. Irregular diffusion behaviour of water molecules is observed when excessive PbI2 is introduced, possibly due to the passivation and hindrance from the halogen bond, resulting in a lifetime enhancement of at least five times. The detailed kinetics are also obtained by analyzing the decomposition rate curve, offering a possible path towards high-stability PCE perovskite solar devices, by increasing the PbI2 concentration to above the threshold, which opens an unprecedented route in perovskite solar cell research, and is, hopefully, of intrinsic interest to the broad materials research community as well.