Publication date: 2nd November 2020
Lead Halide Perovskites both in their inorganic and hybrid forms have become an important candidate for photovoltaic devices. The optoelectronic properties of such materials can be tuned by controlling the bandgap, with the structure playing the determining role. An unusual aspect of the hybrid perovskites of the form ABO3 are that one must consider the hydrogen bonding of the molecule at the A-site with the inorganic cage, while discussing changes induced on the structure [1]. This in the case of a molecule like MA (Methylammonium) leads to the molecule being displaced from the center of the inorganic cage towards one end [2] leading to shorter bonds between the hydrogens attached to the ammonium end of the molecule and the anions. This could be as large as 0.30 Å for MA in MAPbBr3, and leads to an increase in the dipole moment. The strong hydrogen bonding also leads to deviations in the Pb-anion-Pb angles from 180o which one has for an ideal perovskite. We quantify these parameters as a function of pressure as well as strain, for hybrid and inorganic perovskites in a comparative manner to show how these evolve and the implications on the structural properties.
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