Journal
CHEMSUSCHEM
Volume 9, Issue 18, Pages 2628-2633Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201600771
Keywords
defect properties; double perovskite; lead-free; photovoltaic; stability
Funding
- Office of Energy Efficiency and Renewable Energy (EERE), U.S. Department of Energy [DE-EE0006712]
- National Science Foundation [CHE-1230246, DMR-1534686]
- Ohio Research Scholar Program
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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Bismuth- or antimony-based lead-free double perovskites represented by Cs2AgBiBr6 have recently been considered promising alternatives to the emerging lead-based perovskites for solar cell applications. These new perovskites belong to the Fm3?m space group and consist of two types of octahedra alternating in a rock-salt face-centered cubic structure. We show, by density functional theory calculations, that the stable chemical potential region for pure Cs2AgBiBr6 is narrow. Ag vacancies are a shallow accepters and can easily form, leading to intrinsic p-type conductivity. Bi vacancies and Ag-Bi antisites are deep acceptors and should be the dominant defects under the Br-rich growth conditions. Our results suggest that the growth of Cs2AgBiBr6 under Br-poor/Bi-rich conditions is preferred for suppressing the formation of the deep defects, which is beneficial for maximizing the photovoltaic performance.
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