Assessment of polyanion (BF4 and PF6) substitutions in hybrid halide perovskites

Christopher H. Hendon, Ruoxi Yang, Lee A. Burton, Aron Walsh

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70 Citations (Scopus)
153 Downloads (Pure)


Halide perovskites have attracted attention for light-to-electricity conversion in solar cells due to their favorable optoelectronic properties. In particular, the replacement of the A cation by an isovalent molecule has proven highly successful. We explore the substitution of the X anion, producing polyanion perovskites based on hexafluorophosphate and tetrafluoroborate. Starting from CsPbI3, the effect of partial and complete substitution is investigated using relativistic electronic structure calculations. BF4− results in a larger perturbation to the electronic structure than PF6−; however, both localise the band edge states, and the end member compounds are predicted to be wide band gap dielectrics.
Original languageEnglish
Pages (from-to)9067-9070
JournalJournal of Materials Chemistry A
Issue number17
Early online date22 Oct 2014
Publication statusPublished - 7 May 2015

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