Critical Influence of Organic A′-Site Ligand Structure on 2D Perovskite Crystallization

Zhaotong Qin, Haibo Xue, Minchao Qin*, Yuhao Li, Xiao Wu, Wei Ru Wu, Chun Jen Su, Geert Brocks, Shuxia Tao, Xinhui Lu

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

9 Citations (Scopus)
36 Downloads (Pure)


Organic A′-site ligand structure plays a crucial role in the crystal growth of 2D perovskites, but the underlying mechanism has not been adequately understood. This problem is tackled by studying the influence of two isomeric A′-site ligands, linear-shaped n-butylammonium (n-BA+) and branched iso-butylammonium (iso-BA+), on 2D perovskites from precursor to device, with a combination of in situ grazing-incidence wide-angle X-ray scattering and density functional theory. It is found that branched iso-BA+, due to the lower aggregation enthalpies, tends to form large-size clusters in the precursor solution, which can act as pre-nucleation sites to expedite the crystallization of vertically oriented 2D perovskites. Furthermore, iso-BA+ is less likely to be incorporated into the MAPbI3 lattice than n-BA+, suppressing the formation of unwanted multi-oriented perovskites. These findings well explain the better device performance of 2D perovskite solar cells based on iso-BA+ and elucidate the fundamental mechanism of ligand structural impact on 2D perovskite crystallization.

Original languageEnglish
Article number2206787
Issue number12
Early online date2 Jan 2023
Publication statusPublished - 22 Mar 2023


  • 2D perovskites
  • clusters
  • crystallization process
  • density functional theory calculations
  • dynamic light scattering
  • in situ grazing-incidence wide-angle X-ray scattering
  • ligand structures


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