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A new approach to predict the formation of 3D hybrid organic‐inorganic perovskites
Author(s) -
Kumar Aditya,
Singh Ajeet,
Ojha Animesh K.
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26012
Subject(s) - perovskite (structure) , octahedron , chemistry , band gap , homo/lumo , metal , energy conversion efficiency , inorganic chemistry , crystallography , materials science , crystal structure , molecule , organic chemistry , optoelectronics
Recently, hybrid organic‐inorganic perovskite (HOIPs) materials are used to enhance the power conversion efficiency of the solar cells. The tolerance factor (TF) and octahedral factor ( μ ) are widely used to predict the formation of three‐dimensional (3D) HOIPs structures. However, in some of the cases (e.g. CH 3 NH 3 GeI 3 (MAGeI 3 ) [TF = 1.06, μ = 0.33] NH 2 CHNH 2 GeI 3 (FAGeI 3 ) [TF = 1.14, μ = 0.33] and CH 3 C(NH 2 ) 2 GeI 3 (ACGeI 3 ) [TF = 1.17, μ = 0.33]), these factors could not predict the formation of HOIPs structures. Thus, we have introduced a new factor based on the HOMO‐LUMO energy gap of the organic cations, metal cations, anions, and volume of the organic cations. We have tested and utilized the HOMO‐LUMO energy gap factor ( β ) on 403 ABX 3 combinations. The factor β successfully predicts and differentiate the perovskite and non‐perovskite materials. Further, we also observed that for the formation of HOIPs structure, volume of the organic cation should also be in the range of 20 to 46 cm 3 /mol. Based on the newly reported factor, we have also designed some new organic cations which may form a 3D HOIPs structure.