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Ruddlesden–Popper Phases of Methylammonium-Based Two-Dimensional Perovskites with 5‑Ammonium Valeric Acid AVA2MAn–1PbnI3n+1 with n = 1, 2, and 3
journal contribution
posted on 2019-06-10, 00:00 authored by Negar Ashari-Astani, Farzaneh Jahanbakhshi, Marko Mladenović, Anwar Q. M. Alanazi, Iman Ahmadabadi, Mohammad Reza Ejtehadi, M. Ibrahim Dar, Michael Grätzel, Ursula Rothlisberger5-Ammonium
valeric acid (AVA) is a frequently used additive in
the preparation of lead halide perovskites. However, its microscopic
role as passivating, cross-linking, or templating agent is far from
clear. In this work, we provide density functional theory-based structural
models for the Ruddlesden–Popper (RP) phases of AVA2(CH3NH3)n−1PbnI3n+1 for n = 1, 2, and 3 and validate with experimental data on polycrystalline
samples for n = 1. The structural and electronic
properties of the AVA-based RP phases are compared to the ones of
other linker families. In contrast to aromatic and aliphatic spacers
without additional functional groups, the RP phases of AVA are characterized
by the formation of a regular and stable H-bonding network between
the carbonyl head groups of adjacent AVA molecules in opposite layers.
Because of these additional interactions, the penetration depth of
the organic layer into the perovskite sheet is reduced with direct
consequences for its crystalline phase. The possibility of forming
strong interlinker hydrogen bonds may lead to an enhanced thermal
stability.
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interlinker hydrogen bondsAVA 2templating agenthalide perovskitesRP phasesPbMAperovskite sheetCH 3 NH 3Methylammonium-Based Two-Dimensional Perovskitesaliphatic spacersRuddlesden3 5- Ammonium valeric acidAVA moleculesAVA-based RP phasesH-bonding networklinker familiescarbonyl head groupspenetration depth
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