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Chemical Origin of the Stability Difference between Copper(I)- and Silver(I)-Based Halide Double Perovskites.

Publication ,  Journal Article
Xiao, Z; Du, K-Z; Meng, W; Mitzi, DB; Yan, Y
Published in: Angewandte Chemie (International ed. in English)
September 2017

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.

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Published In

Angewandte Chemie (International ed. in English)

DOI

EISSN

1521-3773

ISSN

1433-7851

Publication Date

September 2017

Volume

56

Issue

40

Start / End Page

12107 / 12111

Related Subject Headings

  • Organic Chemistry
  • 34 Chemical sciences
  • 03 Chemical Sciences
 

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Xiao, Z., Du, K.-Z., Meng, W., Mitzi, D. B., & Yan, Y. (2017). Chemical Origin of the Stability Difference between Copper(I)- and Silver(I)-Based Halide Double Perovskites. Angewandte Chemie (International Ed. in English), 56(40), 12107–12111. https://doi.org/10.1002/anie.201705113
Xiao, Zewen, Ke-Zhao Du, Weiwei Meng, David B. Mitzi, and Yanfa Yan. “Chemical Origin of the Stability Difference between Copper(I)- and Silver(I)-Based Halide Double Perovskites.Angewandte Chemie (International Ed. in English) 56, no. 40 (September 2017): 12107–11. https://doi.org/10.1002/anie.201705113.
Xiao Z, Du K-Z, Meng W, Mitzi DB, Yan Y. Chemical Origin of the Stability Difference between Copper(I)- and Silver(I)-Based Halide Double Perovskites. Angewandte Chemie (International ed in English). 2017 Sep;56(40):12107–11.
Xiao, Zewen, et al. “Chemical Origin of the Stability Difference between Copper(I)- and Silver(I)-Based Halide Double Perovskites.Angewandte Chemie (International Ed. in English), vol. 56, no. 40, Sept. 2017, pp. 12107–11. Epmc, doi:10.1002/anie.201705113.
Xiao Z, Du K-Z, Meng W, Mitzi DB, Yan Y. Chemical Origin of the Stability Difference between Copper(I)- and Silver(I)-Based Halide Double Perovskites. Angewandte Chemie (International ed in English). 2017 Sep;56(40):12107–12111.
Journal cover image

Published In

Angewandte Chemie (International ed. in English)

DOI

EISSN

1521-3773

ISSN

1433-7851

Publication Date

September 2017

Volume

56

Issue

40

Start / End Page

12107 / 12111

Related Subject Headings

  • Organic Chemistry
  • 34 Chemical sciences
  • 03 Chemical Sciences