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Dehnhardt, Natalie ; Luy, Jan‐Niclas ; Klement, Philip ; Schipplick, Luca ; Chatterjee, Sangam ; Tonner, Ralf ; Heine, Johanna

Mixed Group 14–15 Metalates as Model Compounds for Doped Lead Halide Perovskites

Dehnhardt, Natalie , Luy, Jan‐Niclas, Klement, Philip, Schipplick, Luca, Chatterjee, Sangam , Tonner, Ralf and Heine, Johanna (2021) Mixed Group 14–15 Metalates as Model Compounds for Doped Lead Halide Perovskites. Angewandte Chemie International Edition 60 (8), pp. 3906-3911.

Date of publication of this fulltext: 29 Feb 2024 12:27
Article
DOI to cite this document: 10.5283/epub.56314


Abstract

Doping and alloying are valuable tools for modifying and enhancing the properties and performance of lead halide perovskites. However, the effects of heterovalent doping with Sb3+ and Bi3+ cations are still a matter of current investigation. Due to the different charge of the dopants compared to the constituting Pb2+ ions, a simultaneous creation of defects is unavoidable and the influence of ...

Doping and alloying are valuable tools for modifying and enhancing the properties and performance of lead halide perovskites. However, the effects of heterovalent doping with Sb3+ and Bi3+ cations are still a matter of current investigation. Due to the different charge of the dopants compared to the constituting Pb2+ ions, a simultaneous creation of defects is unavoidable and the influence of these defects and the actual metal substitution become entangled. Herein, we present the first 14-15 iodido metalates, (BED)(4)PbE2I16 (BED=N-benzylethylenediammonium; E=Sb (1), Bi (2)), which are model compounds for doped lead iodide perovskites and display surprisingly low band gaps of 2.01 (1) and 1.88 eV (2). Quantum chemical investigations show that this stems from a good electronic match between the PbI6 and EI6 units of the compounds. Our results provide a model system for doped perovskites, but also represent the first examples of a promising new class of metal halide materials.



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Details

Item typeArticle
Journal or Publication TitleAngewandte Chemie International Edition
Publisher:Wiley
Place of Publication:WEINHEIM
Volume:60
Number of Issue or Book Chapter:8
Page Range:pp. 3906-3911
Date2021
InstitutionsChemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry
Identification Number
ValueType
10.1002/anie.202014696DOI
KeywordsCRYSTAL-STRUCTURES; PERFORMANCE; BI; SUBSTITUTION; CHEMISTRY; MAPBI(3); CATIONS; BANDGAP; IMPACT; antimony; bismuth; iodine; lead; perovskite
Dewey Decimal Classification500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-563144
Item ID56314

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