Assessment of polyanion (BF4− and PF6−) substitutions in hybrid halide perovskites. Issue 17 (31st October 2014)

• Record Type: Journal Article
• Authors: Hendon, Christopher H.; Yang, Ruo Xi; Burton, Lee A.; Walsh, Aron
• Is Part Of: Journal of materials chemistry. Volume 3:Issue 17(2015)
• Page Start: 9067
• Page End: 9070
• Publication Date: 2014-10-31
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c4ta05284f
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : The incorporation of tetrafluoroborate and hexafluorophosphate in halide perovskites is found to result in substantial band gap widening. 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.