Silver‐Bismuth Halide Double Salts for Lead‐free Photovoltaics: Insights From Symmetry‐Based Modeling

Autor: Bruno Cucco, Laurent Pedesseau, Claudine Katan, Jacky Even, Mikaël Kepenekian, George Volonakis
Přispěvatelé: Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA), The research leading to these results has received funding from the Chaire de Recherche Rennes Metropole project. This work was granted access to the HPC resources of TGCC under the allocations 2020-A0100911434 and 2021-A0110907682 made by GENCI. The authors acknowledge PRACE for awarding us access to the ARCHER2, United Kingdom., European Project: 862656,DROPIT
Jazyk: angličtina
Rok vydání: 2022
Předmět:
Zdroj: Solar RRL
Solar RRL, 2022, 6 (12), pp.2200718. ⟨10.1002/solr.202200718⟩
ISSN: 2367-198X
Popis: International audience; Ag/Bi halide double salts, also called rudorffites, constitute a promising path to achieve low-cost, high-efficiency lead-free optoelectronic devices, in particular solar cells. These materials present tunable gaps within the visible range, high short-circuit currents, and interesting efficiencies in outdoor and indoor devices. Herein, a combination of symmetry analysis and first-principles calculations is used to explore the structural, electronic, and optical properties of prototypical rudorffites solar cell absorbers AgBiI4 and Ag3BiI6. The challenges to model those ternary materials are first established. It is shown that Ag/Bi double salts cannot be modeled as random alloys. Second, a Wyckoff position splitting method is developed leading to the generation of model structures, which are unique for each compound, and agrees with experimental structural data. These structures are used to establish the optoelectronic properties of AgBiI4 and Ag3BiI6. Finally, the ideal photovoltaic performance of the materials is predicted through the spectral limited maximum efficiency approach. It is shown that AgBiI4 presents a slightly higher potential for solar cell applications, and the realized devices are mostly limited by the low open-circuit voltage. The structural models developed here can help unveiling complex properties of the materials and explore substitutional engineering within halide double salts.
Databáze: OpenAIRE
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