Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning

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Abstract

Recent years have witnessed a growing effort in engineering and tuning the properties of hybrid halide perovskites as light absorbers. These have led to the successful enhancement of their stability, a feature that is often counterbalanced by a reduction of their power-conversion efficiency. In order to provide a systematic analysis of the structure-property relationships of this class of compounds we have performed density functional theory calculations exploring fully inorganic ABC3 chalcogenide (I-V-VI3), halide (I-II-VII3) and hybrid perovskites. Special attention has been given to structures featuring three-dimensional BC6 octahedral networks because of their efficient carrier transport properties. In particular we have carefully analyzed the role of BC6 octahedral deformations, rotations and tilts in the thermodynamic stability and optical properties of the compounds. By using machine learning algorithms we have estimated the relations between the octahedral deformation and the bandgap, and established a similarity map among all the calculated compounds.

Original languageEnglish
Pages (from-to)1078-1088
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume21
Issue number3
DOIs
Publication statusPublished - 1 Jan 2019

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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