Stability of aziridinium lead iodide perovskite: ring strain and water vulnerability

TL;DR

This study assesses the stability of aziridinium lead iodide perovskite for solar cells, highlighting its ring strain issues and vulnerability to water, which compromise its structural integrity and practical application.

Contribution

It provides a theoretical analysis of aziridinium lead iodide's stability, emphasizing ring strain effects and water reactivity that challenge its viability as a perovskite material.

Findings

Aziridinium ring is prone to opening in PbI3 environment.

Material reacts readily with water, forming non-perovskite products.

Stability issues limit practical use in solar cells.

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 PbI$_3$ 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.