Los Alamos National Laboratory

Los Alamos National Laboratory

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Tuning Electronic Structure in Layered Perovskites with Organic Spacer Substitution

Light-emitting applications involving LHOPs is a promising field of research.

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Example of how different organic spacers within the perovskite structure could emit different colored light.

Example of how different organic spacers within the perovskite structure could emit different colored light.

Electronic structure calculations used to predict multiple viable pairings of organic spacer candidates with single perovskite layers

We successfully identify ten organic spacer candidates for possible paring with perovskite layers of specific halide composition to achieve triplet light emission across the visible energy range and offer potential solutions for tuned light emission applications. We verified that our predictions remain consistent even tail geometries are altered and the organic candidates are placed into their clustered LHOP geometries. Finally, finite temperature dynamics of organic spacers in the perovskite crystal, as simulated by ab initio molecular dynamics, result in a broadening of excitation energies slightly below the results obtained for isolated geometries. This thermal broadening of the excitation energies provides an important consideration for future theoretical and experimental work designing light emitting LHOP devices. Our computational predictions demonstrate that the electronic structure of LHOPs paired with conjugated organic spacers is extremely tunable, suggesting broad variability and control over the dynamics of energy and charge carriers.

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