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The low ionization energy of an $A$ site molecule is a very important factor,which determines the thermodynamical stability of $A$PbI$_3$ hybrid halideperovskites, while the size of the molecule governs the stable phase at roomtemperature and, eventually, the bandgap. It is challenging to achieve both alow ionization energy and the reasonable size for the PbI$_3$ cage tocircumvent the stability issue inherent to hybrid halide perovskites. Here wepropose a new three-membered charged ring radical, which demonstrates a lowionization energy that renders a good stability for its correspondingperovskite and a reasonable cation size that translates into a suitable bandgapfor the photovoltaic application. We use ab initio calculations to evaluate apolymorphism of the crystal structure of the proposed halide hybrid perovskite,its stability and electronic properties in comparison to the mainstreamperovskites, such as the methylammonium and formamidinium lead iodide. Ourresults highlight the importance of van der Waals interactions for predicting acorrect polymorphism of the perovskite vs hexagonal crystal structure.

Aziridinium lead iodide: a stable, low bandgap hybrid halide perovskite for photovoltaics