The effect of chloride atoms to induce organohalide perovskite intermediate crystal phase: a simulation rationale

Abstract

Incorporation of chloride species in the perovskite precursor solution is one of the effective strategies to obtain highly crystalline perovskite films toward efficient solar cell performance. Although chloride atoms are considered to play an important role in crystallization their effect has not been fully investigated yet. In this study, the effect of chloride atoms in the perovskite intermediate phase is studied using molecular modeling and simulations. The calculation validated the fact that the specific lattice plane with chloride atoms in the structure resulted in a lower growth rate compared to that of the conventional perovskite intermediate phase.