Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 139, Issue 17, Pages 6054-6057Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.7b02227
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Funding
- Office of Energy Efficiency and Renewable Energy (EERE), U.S. Department of Energy [DE-EE0006712]
- National Science Foundation [CHE-1230246, DMR-1534686]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- National Natural Science Foundation of China [51671148, 51271134, J1210061, 11674251, 51501132, 51601132]
- Hubei Provincial Natural Science Foundation of China [2016CFB446, 2016CFB155]
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Recently, there has been substantial interest in developing double-B-cation halide perovskites, which hold the potential to overcome the toxicity and instability issues inherent within emerging lead halide-based solar absorber materials. Among all double perovskites investigated, In(I)-based Cs2InBiCl6 and Cs2InSbCl6 have been proposed as promising thin-film,film photovoltaic absorber candidates, with computational examination predicting suitable materials properties, including direct bandgap and small effective masses for both electrons and-holes. In this study, we report the intrinsic instability Of Cs2In(I)M-(III)X-6 (M = Bi, Sb; X = halogen) double perovskites by a combination of density functional theory and experimental study. Our results suggest that the In(I)-based double perovskites are unstable against oxidation into In(III)-based compounds. Further, the results show the need to consider reduction-oxidation (redox) chemistry when predicting stability of new prospective electronic materials, especially when less. common oxidation states are involved.
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