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Route to Stable Lead-Free Double Perovskites with the Electronic Structure of CH3NH3PbI3: A Case for Mixed-Cation Cs/CH3NH3/CH(NH2)22InBiBr6

, , , and . The Journal of Physical Chemistry Letters, 8 (16): 3917-3924 (2017)PMID: 28745888.
DOI: 10.1021/acs.jpclett.7b01584

Abstract

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 MAPbI3 (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 MAPbI3 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 A2InBiBr6 double perovskites. We show that the optoelectronic properties of MA2InBiBr6 are remarkably similar to those of MAPbI3 and explore the mixed-cation (Cs/MA/FA)2InBiBr6 halide double perovskites.

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Route to Stable Lead-Free Double Perovskites with the Electronic Structure of CH3NH3PbI3: A Case for Mixed-Cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6 - acs.jpclett.7b01584

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