Benchmark thermodynamic analysis of methylammonium lead iodide decomposition from first principles
Douglas Heine,
Hui-Chia Yu,
Volker Blum
Abstract:Hybrid organic–inorganic perovskites (HOIPs) such as methylammonium lead iodide (MAPbI3) are promising candidates for use in photovoltaic cells and other semiconductor applications, but their limited chemical stability poses obstacles to their widespread use. Ab initio modeling of finite-temperature and pressure thermodynamic equilibria of HOIPs with their decomposition products can reveal stability limits and help develop mitigation strategies. We here use a previously published experimental temperature-press… Show more
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