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

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

Research output: Contribution to journalArticle

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Abstract

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.
LanguageEnglish
Pages9067-9070
JournalJournal of Materials Chemistry A
Volume3
Issue number17
Early online date22 Oct 2014
DOIs
StatusPublished - 7 May 2015

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Electronic structure
Substitution reactions
Optoelectronic devices
Anions
Cations
Solar cells
Energy gap
Negative ions
Electricity
Positive ions
Molecules
polyanions

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Assessment of polyanion (BF4 and PF6) substitutions in hybrid halide perovskites. / Hendon, Christopher H.; Yang, Ruoxi; Burton, Lee A.; Walsh, Aron.

In: Journal of Materials Chemistry A, Vol. 3, No. 17, 07.05.2015, p. 9067-9070.

Research output: Contribution to journalArticle

Hendon, Christopher H. ; Yang, Ruoxi ; Burton, Lee A. ; Walsh, Aron. / Assessment of polyanion (BF4 and PF6) substitutions in hybrid halide perovskites. In: Journal of Materials Chemistry A. 2015 ; Vol. 3, No. 17. pp. 9067-9070.
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