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- Title
Chemical Origin of the Stability Difference between Copper(I)- and Silver(I)-Based Halide Double Perovskites.
- Authors
Xiao, Zewen; Du, Ke‐Zhao; Meng, Weiwei; Mitzi, David B.; Yan, Yanfa
- Abstract
Recently, CuI- and AgI-based halide double perovskites have been proposed as promising candidates for overcoming the toxicity and instability issues inherent within the emerging Pb-based halide perovskite absorbers. However, up to date, only AgI-based halide double perovskites have been experimentally synthesized; there are no reports on successful synthesis of CuI-based analogues. Here we show that, owing to the much higher energy level for the Cu 3d10 orbitals than for the Ag 4d10 orbitals, CuI atoms energetically favor 4-fold coordination, forming [CuX4] tetrahedra (X=halogen), but not 6-fold coordination as required for [CuX6] octahedra. In contrast, AgI atoms can have both 6- and 4-fold coordinations. Our density functional theory calculations reveal that the synthesis of CuI halide double perovskites may instead lead to non-perovskites containing [CuX4] tetrahedra, as confirmed by our material synthesis efforts.
- Subjects
PEROVSKITE; OCTAHEDRA; SOLAR cells; MONOVALENT cations; BAND gaps
- Publication
Angewandte Chemie, 2017, Vol 129, Issue 40, p12275
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201705113