Yao Zhang^1,2*, Chunyan Li^1,2, Haiyan Zhao^1,2, Zhongxun Yu^1,2,3, Xiaoan Tang^1,2, Jixiang Zhang^1,2,3, Zhenhua Chen⁴, Jianrong Zeng^4,5, Peng Zhang^1,6, Liyuan Han¹, Han Chen^1,2,6*

1 State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai, China.

2 Innovation Center for Future Materials, Zhangjiang Institute for Advanced Study, Shanghai Jiao Tong University, Shanghai, China.

3 Shanghai Jiao Tong University JA Technology New Energy Materials Joint Research Center, Shanghai, China.

4 Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai, China.

5 Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai, China.

6 Joint Research Center for Clean Energy Materials, Shanghai Jiao Tong University, Shanghai, China.

* Corresponding authors emails: blinkdagger@sjtu.edu.cn, chen.han@sjtu.edu.cn

DOI10.24435/materialscloud:kv-g1 [version v2]

Publication date: Aug 05, 2024

How to cite this record

Yao Zhang, Chunyan Li, Haiyan Zhao, Zhongxun Yu, Xiaoan Tang, Jixiang Zhang, Zhenhua Chen, Jianrong Zeng, Peng Zhang, Liyuan Han, Han Chen, Synchronized crystallization in tin-lead perovskite solar cells, Materials Cloud Archive 2024.115 (2024), https://doi.org/10.24435/materialscloud:kv-g1

Description

Tin-lead halide perovskites with a bandgap near 1.2 electron-volt hold great promise for thin-film photovoltaics. However, the film quality of solution-processed Sn-Pb perovskites is compromised by the asynchronous crystallization behavior between Sn and Pb components, where the crystallization of Sn-based perovskites tends to occur faster than that of Pb. Here we show that the rapid crystallization of Sn is rooted in its stereochemically active lone pair, which impedes coordination between the metal ion and Lewis base ligands in the perovskite precursor. From this perspective, we introduce a noncovalent binding agent targeting the open metal site of coordinatively unsaturated Sn(II) solvates, thereby synchronizing crystallization kinetics and homogenizing Sn-Pb alloying. The resultant single-junction Sn-Pb perovskite solar cells achieve a certified power conversion efficiency of 24.13 per cent. The encapsulated device retains 90 per cent of the initial efficiency after 795 hours of maximum power point operation under simulated one-sun illumination. We conducted DFT and AIMD simulations to study the structure and interactions of metal iodide-solvent ligand complexes. This archive contains the optimized atomic coordinates of PbI2/SnI2-ligands complexes and the initial and final configurations of AIMD trajectories.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:27fc22d4a0863f7b7b10d152b412b402	513 Bytes	Description of the archive structure
atomic coordinates.zip MD5md5:149e93c87534efeb3e450ea4a31786ec	142.6 KiB	atomic coordinate files

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

halide perovskite lead iodide tin iodide