Designing Double Perovskites with Organic Dications for Enhancing Stability and Photoelectrical Performance.

Autor: Chen Y; Institute of Clusters and Low Dimensional Nanomaterials, School of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China.; School of New Energy, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China., Ding XL; Institute of Clusters and Low Dimensional Nanomaterials, School of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China.; School of New Energy, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China.; Hebei Key Laboratory of Physics and Energy Technology, North China Electric Power University, Baoding, 071000, China., Xu SP; Institute of Clusters and Low Dimensional Nanomaterials, School of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China.; School of New Energy, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China., Shi XY; Institute of Clusters and Low Dimensional Nanomaterials, School of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China., Yan Y; Institute of Clusters and Low Dimensional Nanomaterials, School of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China., Wen AR; Institute of Clusters and Low Dimensional Nanomaterials, School of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China., Li W; Institute of Clusters and Low Dimensional Nanomaterials, School of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China.; Hebei Key Laboratory of Physics and Energy Technology, North China Electric Power University, Baoding, 071000, China., Chen JJ; Institute of Clusters and Low Dimensional Nanomaterials, School of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China.; Hebei Key Laboratory of Physics and Energy Technology, North China Electric Power University, Baoding, 071000, China.
Jazyk: angličtina
Zdroj: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2024 Dec 16, pp. e202400530. Date of Electronic Publication: 2024 Dec 16.
DOI: 10.1002/cphc.202400530
Abstrakt: Recently, the research on developing lead-free double-B-cation halide perovskites has attracted attention. However, Cs 2 InBiCl 6 , the most promising one, was shown to be thermodynamically unstable. To improve the stability, organic dication DiMA 2+ (i. e., (CH 2 NH 3 ) + (CH 2 ) 3 (CH 2 NH 3 ) + ) is introduced to design the new double perovskite DiMAInBiX 6 (X=Cl, Br, and I) based on Cs 2 InBiX 6 by replacing two Cs + with a DiMA 2+ . Density functional theory calculations were performed to study the geometric and photoelectric properties of the newly designed materials. Unlike Cs 2 InBiX 6 , both DiMAInBiCl 6 and DiMAInBiBr 6 can exist stably against decompositions, indicating that the replacement of Cs + by DiMA 2+ will improve stability of double perovskites due to the staple effect. In addition, the replacement causes an increase in the band gaps of DiMAInBiX 6 . Particularly, the calculated band gap of DiMAInBiBr 6 (1.31 eV) is close to the optimal value of single junction perovskite solar cell (PSC). Under ideal conditions, the PSC model constructed with DiMAInBiBr 6 performs the best in theoretical simulation. This work proposes DiMAInBiBr 6 as a promising light absorber of PSC, which has high stability and photoelectric performance. It also suggests that the replacement of Cs + by DiMA 2+ may serve as a rational and practical way to design new organic-inorganic hybrid double perovskites.
(© 2024 Wiley-VCH GmbH.)
Databáze: MEDLINE
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