Novel Prediction Model of Band Gap in Organic–Inorganic Hybrid Perovskites Based on a Simple Cluster Model Database

摘要: Organic–inorganic hybrid perovskite materials with high photoelectric conversion efficiency are currently the most promising materials in the development of new-generation solar cells. It is quite easy to calculate the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap of a cluster, while it is difficult to calculate the band gap of bulk materials accurately. Therefore, in this work, we constructed a cluster model database with 352 ABX3 structures (A = monovalent cations, B = divalent cations, and X = monovalent anions). Based on the properties of the cluster models, including the HOMO–LUMO gap, the charges on A+, and the distance of H...X (H atoms are in A+), a valid prediction model was proposed for the band gap of bulk materials with the coefficient of determination R2 = 0.80. Based on this model, we found several new perovskites with suitable band gaps, which may guide …