Abstract
Cluster‐based crystals containing the (Nb6Cl12)2+ or (Ta6Cl12)2+ clusters, including the well‐known Nb6Cl14, K4Nb6Cl18, and the Prussian blue analog (Me4N)2 [MnNb6Cl12(CN)6], have been investigated by density functional theory. The electronic structure of the cluster is the same for all compounds, with a semiconducting gap of around 1 eV between occupied and empty states, in the range of interest for solar energy applications. Calculations suggest that these clusters could be used as cations in hybrid organic–inorganic perovskites, as a substitute for toxic Pb2+. Moreover, bandgaps, band alignment, and hydrogen adsorption calculations show that the designed cluster‐based hybrid perovskites have potential as intermediate band materials for photovoltaics, and as photocatalysts for the hydrogen evolution reaction.
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