Matches in SemOpenAlex for { <https://semopenalex.org/work/W4229021723> ?p ?o ?g. }
- W4229021723 abstract "Cluster‐based crystals containing the (Nb 6 Cl 12 ) 2+ or (Ta 6 Cl 12 ) 2+ clusters, including the well‐known Nb 6 Cl 14 , K 4 Nb 6 Cl 18 , and the Prussian blue analog (Me 4 N) 2 [MnNb 6 Cl 12 (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 Pb 2+ . 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." @default.
- W4229021723 created "2022-05-08" @default.
- W4229021723 creator A5088961853 @default.
- W4229021723 date "2022-05-24" @default.
- W4229021723 modified "2023-10-01" @default.
- W4229021723 title "An Ab Initio Study of Clusters as Building Blocks for Crystals: From Prussian Blue Analogs to Hybrid Perovskites" @default.
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- W4229021723 doi "https://doi.org/10.1002/pssb.202200045" @default.