Hybrid inorganic-organic perovskites (HIOPs) solar cells have attracted intense attention because of its high carrier lifetime, long diffusion length, low trap density and low manufacturing cost. Formamidinium Lead Bromide (FAPbBr3), a hybrid inorganic-organic perovskite is immensely promising class of material for photovoltaic application. However, due to presence of hazardous Pb, its application to real life is rendered. Therefore, its our profound interest to understand if substitution of adatoms (e.g. Sn, Ge, etc.) or creation of Pb-vacancy [Vc] or doing the same simultaneously will be effective considering its efficiency in solar cell optoelectronic devices. We address here the role of Sn substitution and Pb-vacancy in regulating stability and carrier concentration using state-of-the-art hybrid density functional theory. The explicit role of spin orbit coupling (SOC) and electron self interaction error are discussed. We find while SOC has significant effect in regulating electronic bands, it doesn't affect the relative hierarchy of thermodynamic stability of different configurations of FAPb(1-x-y)SnxVcyBr3. However inclusion of electron self interaction error is absolutely important to estimate formation energy of configurations correctly. The Spectroscopic Limited Maximum Efficiency (SLME) is compared of the most stable defected system with respect to the pristine FAPbBr3.

Understanding the role of Sn substitution and Pb vacancy in FAPbBr3 perovskites: Hybrid functional study

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.