Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment
The recent discovery of lead-free halide double perovskites with band gaps in the visible represents an important step forward in the design of environmentally friendly perovskite solar cells. Within this new family of semiconductors, Cs2BiAgCl6 and Cs2BiAgBr6 are stable compounds crystallizing in t...
| Päätekijät: | , , , , |
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| Aineistotyyppi: | Journal article |
| Kieli: | English |
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American Chemical Society
2016
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| _version_ | 1826275752341929984 |
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| author | Filip, M Hillman, S Haghighirad, A Snaith, H Giustino, F |
| author_facet | Filip, M Hillman, S Haghighirad, A Snaith, H Giustino, F |
| author_sort | Filip, M |
| collection | OXFORD |
| description | The recent discovery of lead-free halide double perovskites with band gaps in the visible represents an important step forward in the design of environmentally friendly perovskite solar cells. Within this new family of semiconductors, Cs2BiAgCl6 and Cs2BiAgBr6 are stable compounds crystallizing in the elpasolite structure. Following the recent computational discovery and experimental synthesis of these compounds, a detailed investigation of their electronic properties is warranted in order to establish their potential as optoelectronic materials. In this work, we perform many-body perturbation theory calculations and obtain high accuracy band gaps for both compounds. In addition, we report on the synthesis of Cs2BiAgBr6 single crystals, which are stable in ambient conditions. From our complementary theoretical and experimental analysis, we are able to assign the indirect character of the band gaps and obtain both experimental and theoretical band gaps of these novel semiconductors that are in close agreement. |
| first_indexed | 2024-03-06T23:03:34Z |
| format | Journal article |
| id | oxford-uuid:6301d58c-5825-4f00-9f0e-11b2aa4b78a3 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T23:03:34Z |
| publishDate | 2016 |
| publisher | American Chemical Society |
| record_format | dspace |
| spelling | oxford-uuid:6301d58c-5825-4f00-9f0e-11b2aa4b78a32022-03-26T18:09:57ZBand gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experimentJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:6301d58c-5825-4f00-9f0e-11b2aa4b78a3EnglishSymplectic Elements at OxfordAmerican Chemical Society2016Filip, MHillman, SHaghighirad, ASnaith, HGiustino, FThe recent discovery of lead-free halide double perovskites with band gaps in the visible represents an important step forward in the design of environmentally friendly perovskite solar cells. Within this new family of semiconductors, Cs2BiAgCl6 and Cs2BiAgBr6 are stable compounds crystallizing in the elpasolite structure. Following the recent computational discovery and experimental synthesis of these compounds, a detailed investigation of their electronic properties is warranted in order to establish their potential as optoelectronic materials. In this work, we perform many-body perturbation theory calculations and obtain high accuracy band gaps for both compounds. In addition, we report on the synthesis of Cs2BiAgBr6 single crystals, which are stable in ambient conditions. From our complementary theoretical and experimental analysis, we are able to assign the indirect character of the band gaps and obtain both experimental and theoretical band gaps of these novel semiconductors that are in close agreement. |
| spellingShingle | Filip, M Hillman, S Haghighirad, A Snaith, H Giustino, F Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment |
| title | Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment |
| title_full | Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment |
| title_fullStr | Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment |
| title_full_unstemmed | Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment |
| title_short | Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment |
| title_sort | band gaps of the lead free halide double perovskites cs2biagcl6 and cs2biagbr6 from theory and experiment |
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