What governs the structural distortions in hybrid perovskites?
Debayan Mondal a, Priya Mahadevan a
a Department of Condensed Matter Physics and Material Science, S.N.Bose National Center for Basic Sciences, Kolkata-700106.West Bengal .India.
Online Conference
Proceedings of Online Conference on Perovskites for Energy Harvesting: From Fundamentals to Devices (PERENHAR)
Online, Spain, 2020 November 19th - 20th
Organizers: Dinesh Kabra, Sandheep Ravishankar, Angshuman Nag and Priya Mahadevan
Poster, Debayan Mondal, 070
Publication date: 2nd November 2020

As the structure and the properties of a material are inter-related, it is essential to determine the factors that govern the structural changes. In inorganic perovskites given by the formula ABX3, these have been dictated by the tolerance factor, a quantity constructed using the ionic radii of the atoms involved. The recent interest in hybrid perovskites which have a molecule at the A-site have brought forth the need to extend the concepts beyond those involving ionic radii that one has for the inorganic perovskites. In addition to defining an effective ionic radii for the molecules, and therefore a tolerance factor, it was shown [1] that the hydrogen atoms associated with the molecule formed hydrogen bonds with the anion of inorganic cage which led to the observed structural distortions. We extend these ideas further and show how a mere change in tolerance factor cannot explain the structural evolution trends.

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