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Thermodynamic Stability and Defect Chemistry of Bismuth‐Based Lead‐Free Double Perovskites
Abstract
Bismuth‐ or antimony‐based lead‐free double perovskites represented by Cs 2 AgBiBr 6 have recently been considered promising alternatives to the emerging lead‐based perovskites for solar cell applications. These new perovskites belong to the Fm 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 Cs 2 AgBiBr 6 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 Cs 2 AgBiBr 6 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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Zhou, Y., & Zhao, Y. (2019) · Energy & Environmental Science · doi:10.1039/c8ee03559h · Cited by 784
Highly stable, phase pure Cs2AgBiBr6 double perovskite thin films for optoelectronic applications
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Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?
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Rational Design of Halide Double Perovskites for Optoelectronic Applications
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Self-citationLead‐Free Cs 2 BiAgBr 6 Double Perovskite‐Based Humidity Sensor with Superfast Recovery Time
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Self-citationWhich one is more favorable in halide perovskites, A-site migration or X-site?
Cai, B., Liu, Y., Yang, B., Hong, H., Chang, K.-W., Kong, M., Ma, Y., Wang, Z., Cao, K., Shen, W., et al. (2025) · Applied Physics Letters · doi:10.1063/5.0256265 · Cited by 4
Metadata
- Authors
- Xiao, Z., Meng, W., Wang, J., & Yan, Y.
- Venue
- ChemSusChem
- Publisher
- Wiley
- Published
- 2016-08-04
- Volume
- 9
- Issue
- 18
- Pages
- 2628-2633
- ISSN
- 1864-5631 (ISSN-L)
- 1864-564X
- OpenAlex
- W2482592476
- Cited by
- 391
- References
- 40
- FWCI
- 15.40
- Type
- journal article
- Language
- en
- Open access
- closed
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