Dehnhardt, Natalie and Luy, Jan-Niclas and Klement, Philip and Schipplick, Luca and Chatterjee, Sangam and 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. ISSN 1433-7851, 1521-3773
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CRYSTAL-STRUCTURES; PERFORMANCE; BI; SUBSTITUTION; CHEMISTRY; MAPBI(3); CATIONS; BANDGAP; IMPACT; antimony; bismuth; iodine; lead; perovskite |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Sep 2022 07:31 |
| Last Modified: | 14 Sep 2022 07:31 |
| URI: | https://pred.uni-regensburg.de/id/eprint/47416 |
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