The discovery of lead-based perovskite nanomaterials has enabled access to best-in-class LEDs, optoelectronic devices, and solar panels. Despite their superior performance, toxicity concerns with lead-based materials make the synthesis of lead-free alternatives highly desirable. Recently, we have synthesized a new class of lead-free double perovskite nanocrystals based on lanthanides, which display narrow d-f and f-f emission features ranging from the UV-C to the NIR range. Computational analysis of these materials is non-trivial due to the heavy involvement of f-orbitals in both their absorptions and emissions. To better understand the observed electronic properties of lanthanide double perovskites, theoretical and computational studies were carried out using density functional theory (DFT) as well as ligand field theory. DFT analysis was conducted employing extended solids and small molecular analogs as models for lanthanide double perovskite nanocrystals. Electronic structures and photophysical trends across the lanthanide series are summarized, and key challenges in modelling highly correlated 4<i>f</i> electronic states are discussed.

Computational analysis of the electronic properties of lanthanide double perovskite nanocrystals

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