Assessment of polyanion (BF4− and PF6−) substitutions in hybrid halide perovskites
File(s)
Published version
Author(s)
Hendon, CH
Yang, RX
Burton, LA
Walsh, A
Type
Journal Article
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.
Date Issued
2014-10-22
Date Acceptance
2014-10-22
Citation
Journal of Materials Chemistry A, 2014, 3 (17), pp.9067-9070
ISSN
2050-7496
Publisher
Royal Society of Chemistry
Start Page
9067
End Page
9070
Journal / Book Title
Journal of Materials Chemistry A
Volume
3
Issue
17
Copyright Statement
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
License URL
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Energy & Fuels
Materials Science, Multidisciplinary
Chemistry
Materials Science
SOLAR-CELLS
1ST-PRINCIPLES
CRYSTAL
Publication Status
Published