Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 3, Issue 17, Pages 9067-9070Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ta05284f
Keywords
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Funding
- EPSRC [EP/L000202, EP/K016288/1, EP/J017361/1]
- Royal Society
- ERC [277757]
- Engineering and Physical Sciences Research Council [EP/J017361/1, EP/L000202/1, EP/K016288/1] Funding Source: researchfish
- EPSRC [EP/L000202/1] Funding Source: UKRI
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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.
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