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

Christopher H. Hendon, Ruo Xi Yang, Lee A. Burton, Aron Walsh

Research output: Contribution to journalArticlepeer-review

89 Citations (Scopus)


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
Number of pages4
JournalJournal of Materials Chemistry A
Issue number17
Publication statusPublished - 2015 May 7

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)


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