Two critical limitations of organic–inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high‐throughput density functional theory (DFT) methods are used to computationally model and screen 1845 halide perovskites in search of new materials without these limitations that are promising for solar cell applications. This study focuses on finding materials that are comprised of nontoxic elements, stable in a humid operating environment, and have an optimal bandgap for one of single junction, tandem Si‐perovskite, or quantum dot–based solar cells. Single junction materials are also screened on predicted single junction photovoltaic (PV) efficiencies exceeding 22.7%, which is the current highest reported PV efficiency for halide perovskites. Generally, these methods qualitatively reproduce the properties of known promising nontoxic halide perovskites that are either experimentally evaluated or predicted from theory. From a set of 1845 materials, 15 materials pass all screening criteria for single junction cell applications, 13 of which are not previously investigated, such as (CH3NH3)0.75Cs0.25SnI3, ((NH2)2CH)Ag0.5Sb0.5Br3, CsMn0.875Fe0.125I3, ((CH3)2NH2)Ag0.5Bi0.5I3, and ((NH2)2CH)0.5Rb0.5SnI3. These materials, together with others predicted in this study, may be promising candidate materials for stable, highly efficient, and nontoxic perovskite‐based solar cells.
The structural and compositional flexibility of perovskite oxides and their complex yet tunable redox properties offer unique optimization opportunities for thermochemical energy storage (TCES). To improve the relatively inefficient and empirical‐based approaches, a high‐throughput combinatorial approach for accelerated development and optimization of perovskite oxides for TCES is reported here. Specifically, thermodynamic‐based screening criteria are applied to the high‐throughput density functional theory (DFT) simulation results of over 2000 A/B‐site doped SrFeO3−
- NSF-PAR ID:
- 10402876
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Advanced Energy Materials
- Volume:
- 13
- Issue:
- 18
- ISSN:
- 1614-6832
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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