Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 16, Pages 3917-3924Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b01584
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Funding
- Graphene Flagship [696656 - GrapheneCorel]
- Leverhulme Trust [RL-2012-001]
- UK Engineering and Physical Sciences Research Council [EP/M020517/1, EP/M014797/1, EP/M024881/1]
- PRACE AISBL
- Engineering and Physical Sciences Research Council [EP/M014797/1, EP/M020517/1, EP/M024881/1] Funding Source: researchfish
- EPSRC [EP/M014797/1, EP/M024881/1, EP/M020517/1] Funding Source: UKRI
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During the past year, halide double perovskites attracted attention as potential lead-free alternatives to Pb-based halide perovskites. However, none of the compounds discovered so far can match the optoelectronic properties of MAPbI(3) (MA = CH3NH3). Here we argue that, from the electronic structure viewpoint, the only option to make Pb-free double perovskites retaining the remarkable properties of MAPbI(3) is to combine In and Bi as B+ and B3+ cations, respectively. While inorganic double perovskites such as Cs2InBiX6 were found to be unstable due to In oxidizing into In3+, we show that the +1 oxidation state of In becomes progressively more stable as the A-site cation changes from K to Cs. Hence, we propose the use of MA and FA [FA = CH(NH2)(2)] to stabilize MA(2)InBiBr(6) double perovskites. We show that the optoelectronic properties of MA(2)InBiBr(6) are remarkably similar to those of MAPbI(3) and explore the mixed-cation (Cs/MA/FA)(2)InBiBr6 halide double perovskites.
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