Issue 17, 2015

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


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.

Graphical abstract: Assessment of polyanion (BF4− and PF6−) substitutions in hybrid halide perovskites

Article information

Article type
05 Oct 2014
22 Oct 2014
First published
22 Oct 2014
This article is Open Access
Creative Commons BY license

J. Mater. Chem. A, 2015,3, 9067-9070

Author version available

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

C. H. Hendon, R. X. Yang, L. A. Burton and A. Walsh, J. Mater. Chem. A, 2015, 3, 9067 DOI: 10.1039/C4TA05284F

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