Stability of aziridinium lead iodide perovskite: ring strain and water vulnerability
Abstract
Recently, an aziridinium lead iodide perovskite was proposed as a possible solar cell absorber material. We investigated the stability of this material using a density-functional theory with an emphasis on the ring strain associated with the three-membered aziridinium cation. It is shown that the aziridinium ring is prone to opening within the PbI3 environment. When exposed to moisture, aziridinium lead iodide can readily react with water. The resultant product will not likely be a stoichiometric lead halide perovskite structure.
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