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Density Functional Theory – Machine Learning Approach to Analyze the Bandgap of Elemental Halide Perovskites and Ruddlesden‐Popper Phases
Author(s) -
Allam Omar,
Holmes Colin,
Greenberg Zev,
Kim Ki Chul,
Jang Seung Soon
Publication year - 2018
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201800382
Subject(s) - density functional theory , band gap , halide , octahedron , materials science , perovskite (structure) , electronic band structure , phase (matter) , electronic structure , condensed matter physics , chemical physics , computational chemistry , chemistry , optoelectronics , crystal structure , inorganic chemistry , crystallography , physics , organic chemistry
In this study, we have developed a protocol for exploring the vast chemical space of possible perovskites and screening promising candidates. Furthermore, we examined the factors that affect the band gap energies of perovskites. The Goldschmidt tolerance factor and octahedral factor, which range from 0.98 to 1 and from 0.45 to 0.7, respectively, are used to filter only highly cubic perovskites that are stable at room temperature. After removing rare or radioactively unstable elements, quantum mechanical density functional theory calculations are performed on the remaining perovskites to assess whether their electronic properties such as band structure are suitable for solar cell applications. Similar calculations are performed on the Ruddlesden‐Popper phase. Furthermore, machine learning was utilized to assess the significance of input parameters affecting the band gap of the perovskites.