DOI: https://doi.org/10.29363/nanoge.emlem.2022.024
Publication date: 15th July 2022
The search for metal halide perovskite nanocrystal (NC) materials alternative to Pb-based compositions has led to the discovery of several candidates with promising optical properties. Some of the most interesting compounds synthesized so far belong to the double-perovskite (DP) family, are characterized by a general Cs2B+B3+Cl6 stoichiometry and feature a perovskite structure composed of a 3D network of [B+Cl6] and [B3+Cl6] corner-sharing octahedra, with Cs+ ions filling the voids in between. Examples are Cs2AgBiCl6, Cs2AgInCl6, Cs2NaInCl6, Cs2NaBiCl6 and Cs2AgSbCl6 NCs. These materials, especially in the NC form, generally exhibit a weak photoluminesce (PL), as they feature either an indirect bandgap or a direct bandgap with a parity forbidden transition. However, when opportunely doped/alloyed, they become more efficient emitters.
In this work, I will provide an overview of all the development in the DP field with a particular focus on the computational modelling of these materials using density functional theory (DFT) and classical molecular dynamics. I will show how integrating experiments with calculations is helpful in improving the efficiency of these materials and make them strong candidates to replace Pb-based perovskites.
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