%0 Journal Article %1 doi:10.1021/acs.jpclett.7b01584 %A Volonakis, George %A Haghighirad, Amir Abbas %A Snaith, Henry J. %A Giustino, Feliciano %D 2017 %J The Journal of Physical Chemistry Letters %K calculation perovskite simulation %N 16 %P 3917-3924 %R 10.1021/acs.jpclett.7b01584 %T Route to Stable Lead-Free Double Perovskites with the Electronic Structure of CH3NH3PbI3: A Case for Mixed-Cation Cs/CH3NH3/CH(NH2)22InBiBr6 %U http://dx.doi.org/10.1021/acs.jpclett.7b01584 %V 8 %X 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.

@article{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. }, added-at = {2017-09-04T16:27:59.000+0200}, author = {Volonakis, George and Haghighirad, Amir Abbas and Snaith, Henry J. and Giustino, Feliciano}, biburl = {https://www.bibsonomy.org/bibtex/2effd59da3d009fa0e7573023b8a62669/cgoehler}, description = {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}, doi = {10.1021/acs.jpclett.7b01584}, eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b01584}, interhash = {e7502d653f667cd765b6f147fd8869ea}, intrahash = {effd59da3d009fa0e7573023b8a62669}, journal = {The Journal of Physical Chemistry Letters}, keywords = {calculation perovskite simulation}, note = {PMID: 28745888}, number = 16, pages = {3917-3924}, timestamp = {2017-09-04T16:27:59.000+0200}, title = {Route to Stable Lead-Free Double Perovskites with the Electronic Structure of CH3NH3PbI3: A Case for Mixed-Cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6}, url = {http://dx.doi.org/10.1021/acs.jpclett.7b01584}, volume = 8, year = 2017 }