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

Abstract

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 R 2 = 0.80. Based on this model, we found several new perovskites with suitable band gaps, which may guide the exploitation and development of new materials.

Impact of organic–inorganic wavefunction delocalization on the electronic and optical properties of one-dimensional hybrid perovskites

“…This approach had been adopted in earlier reports investigating the electronic properties of inorganic semiconductors [55][56][57][58][59][60][61] as well as 3D and 2D HOIPs. [62][63][64][65][66] Due to the ionic nature of the HOIP materials and the dipolar characteristics of the dye cations, cluster models simulating the bulk HOIPs have to satisfy charge neutrality condition and maintain a minimized dipole moment, a condition imposed by the centrosymmetric crystal structures considered in the present work.…”

Revisiting the thermal decomposition mechanism of MAPbI3

“…[3][4][5][6][7][8] In contrast to the slow development of silicon cells, the efficiency of perovskite solar cells has reached 25.7% in the last decade, [9][10][11] which is comparable to that of single-crystal silicon materials. 12 Although the rapid development of MAPbI 3 in the last decade is desirable for photovoltaics, a stable operation for 25 years hinders its practical applications. [13][14][15] The stability of perovskite solar cells (PSCs) is a big challenge at present.…”

A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory

“…The bonding between an organic cation and anion in the hybrid perovskite system is reported by Liu et al 44 Chen et al 45 reported the cluster model of perovskites and found that the electronic properties and morphology of these clusters are similar to their bulk counterparts. Gao et al 46 reported the cluster model of several hybrid perovskite materials and suggested an accurate prediction framework for the energy gap of bulk elements.…”