Route to stable lead-free double perovskites with the electronic structure of CH3NH3PbI3: a case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6
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...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
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American Chemical Society
2017
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| _version_ | 1826297136588783616 |
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| author | Volonakis, G Haghighirad, A Snaith, H Giustino, F |
| author_facet | Volonakis, G Haghighirad, A Snaith, H Giustino, F |
| author_sort | Volonakis, G |
| collection | OXFORD |
| description | 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 B(3+) cations, respectively. While inorganic double perovskites such as Cs2InBiX6 were found to be unstable due to In(+) oxidizing into In(3+), 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 A2InBiBr6 are remarkably similar to those of MAPbI3, and explore the mixed-cation (Cs/MA/FA)2InBiBr6 halide double perovskites. |
| first_indexed | 2024-03-07T04:26:58Z |
| format | Journal article |
| id | oxford-uuid:ccf90e28-a6ac-4d9b-a067-0252e3b109c7 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T04:26:58Z |
| publishDate | 2017 |
| publisher | American Chemical Society |
| record_format | dspace |
| spelling | oxford-uuid:ccf90e28-a6ac-4d9b-a067-0252e3b109c72022-03-27T07:25:36ZRoute to stable lead-free double perovskites with the electronic structure of CH3NH3PbI3: a case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:ccf90e28-a6ac-4d9b-a067-0252e3b109c7EnglishSymplectic Elements at OxfordAmerican Chemical Society2017Volonakis, GHaghighirad, ASnaith, HGiustino, FDuring 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 B(3+) cations, respectively. While inorganic double perovskites such as Cs2InBiX6 were found to be unstable due to In(+) oxidizing into In(3+), 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 A2InBiBr6 are remarkably similar to those of MAPbI3, and explore the mixed-cation (Cs/MA/FA)2InBiBr6 halide double perovskites. |
| spellingShingle | Volonakis, G Haghighirad, A Snaith, H Giustino, F Route to stable lead-free double perovskites with the electronic structure of CH3NH3PbI3: a case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6 |
| 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 |
| title_full | Route to stable lead-free double perovskites with the electronic structure of CH3NH3PbI3: a case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6 |
| title_fullStr | Route to stable lead-free double perovskites with the electronic structure of CH3NH3PbI3: a case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6 |
| title_full_unstemmed | Route to stable lead-free double perovskites with the electronic structure of CH3NH3PbI3: a case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6 |
| title_short | Route to stable lead-free double perovskites with the electronic structure of CH3NH3PbI3: a case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6 |
| title_sort | route to stable lead free double perovskites with the electronic structure of ch3nh3pbi3 a case for mixed cation cs ch3nh3 ch nh2 2 2inbibr6 |
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