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


Reference:

Hendon, C. H., Yang, R., Burton, L. A. and Walsh, A., 2015. Assessment of polyanion (BF4− and PF6−) substitutions in hybrid halide perovskites. Journal of Materials Chemistry A, 3 (17), pp. 9067-9070.

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    Official URL:

    http://dx.doi.org/10.1039/C4TA05284F

    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.

    Details

    Item Type Articles
    CreatorsHendon, C. H., Yang, R., Burton, L. A. and Walsh, A.
    DOI10.1039/C4TA05284F
    DepartmentsFaculty of Science > Chemistry
    Research CentresCentre for Sustainable Chemical Technologies
    RefereedYes
    StatusPublished
    ID Code42873

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