Structural stabilities of organic–inorganic perovskite crystals

Abstract

The structural stabilities of perovskite compounds were investigated by calculating the tolerance and octahedral factors, which are known as the empirical indexes of the stabilities of the perovskite structure. Elements of groups 2, 12, and 14, and transition metals were substituted in CH3NH3PbI3 compounds, and the ranges of compositions with a perovskite structure were proposed. 540 compounds were surveyed in this work, 132 of which were used to satisfy the conditions of forming the perovskite structure. Of these 132 compounds, 83 were candidates for low-toxicity compounds.