Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskite Cs2AgBiBr6
Abstract
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 Fm-3m space group and consist of two types of octahedra alternating in a rock-salt face-centered cubic structure. We show, by density functional theory calculation, that the stable chemical potential region for pure Cs2AgBiBr6 is narrow. Silver vacancy is a shallow accepter and can easily form, leading to intrinsic p-type conductivity. Bi vacancy and AgBi antisite 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.
- Authors:
-
- Univ. of Toledo, OH (United States). Wright Center for Photovoltaics Innovation and Commercialization (PVIC)
- Univ. of Toledo, OH (United States). Wright Center for Photovoltaics Innovation and Commercialization (PVIC); Wuhan Univ., Wuhan (China). School of Physics and Technology, Center for Electron Microscopy, MOE Key Lab. of Artificial Micro- and Nano-structures, Inst. for Advanced Studies
- School of Physics and Technology, Center for Electron Microscopy, MOE Key Laboratory of Artificial Micro- and Nano-structures, Institute for Advanced Studies, Wuhan University, Wuhan 430072 China
- Publication Date:
- Research Org.:
- Duke Univ., Durham, NC (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1559764
- Alternate Identifier(s):
- OSTI ID: 1400784
- Grant/Contract Number:
- EE0006712; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ChemSusChem
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 18; Journal ID: ISSN 1864-5631
- Publisher:
- ChemPubSoc Europe
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Xiao, Zewen, Meng, Weiwei, Wang, Jianbo, and Yan, Yanfa. Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskite Cs2AgBiBr6. United States: N. p., 2016.
Web. doi:10.1002/cssc.201600771.
Xiao, Zewen, Meng, Weiwei, Wang, Jianbo, & Yan, Yanfa. Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskite Cs2AgBiBr6. United States. https://doi.org/10.1002/cssc.201600771
Xiao, Zewen, Meng, Weiwei, Wang, Jianbo, and Yan, Yanfa. Thu .
"Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskite Cs2AgBiBr6". United States. https://doi.org/10.1002/cssc.201600771. https://www.osti.gov/servlets/purl/1559764.
@article{osti_1559764,
title = {Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskite Cs2AgBiBr6},
author = {Xiao, Zewen and Meng, Weiwei and Wang, Jianbo and Yan, Yanfa},
abstractNote = {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 Fm-3m space group and consist of two types of octahedra alternating in a rock-salt face-centered cubic structure. We show, by density functional theory calculation, that the stable chemical potential region for pure Cs2AgBiBr6 is narrow. Silver vacancy is a shallow accepter and can easily form, leading to intrinsic p-type conductivity. Bi vacancy and AgBi antisite 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.},
doi = {10.1002/cssc.201600771},
journal = {ChemSusChem},
number = 18,
volume = 9,
place = {United States},
year = {Thu Aug 04 00:00:00 EDT 2016},
month = {Thu Aug 04 00:00:00 EDT 2016}
}
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