DOI: https://doi.org/10.29363/nanoge.incnc.2021.052
Publication date: 8th June 2021
The recent surge of interest in ns2 (e.g. Sn2+, Sb3+, Bi3+) based metal halides within the nanocrystal community is part of an extensive effort to seek for non-toxic alternatives to the well-known lead halide perovskites. Sb3+ cations have attracted particular attention due to the interesting optical properties they confer to both 3D (i.e. Cs2NaInCl6, Cs2KInCl6) and 0D (Rb3InCl6) metal chloride hosts when introduced as dopants [1-4]. A new Sb-based compound, Rb7Sb3Cl16, characterized by a peculiar 0D crystal structure composed of isolated [SbCl6]3- octahedra and [Sb2Cl10]4- dimers, is currently under the spotlight since the origin of its optical features, both in the bulk and at the nanoscale, are still to be completely understood [5-6]. Here, we propose the use of density functional theory (DFT) as the most accurate way to unravel the absorption and emission properties of Sb-based materials depending on the [SbCl6]3- octahedra’s surrounding and connectivity.
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