New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure

Kecai Xiong, Wei Liu, Simon J. Teat, Litao An, Hao Wang, Thomas J. Emge, Jing Li

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


Abstract Two new hybrid lead halides (H2BDA)[PbI4] (1) (H2BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI3] (2) (HNPEIM=N-phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds 1 and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively.

Original languageEnglish
Article number18976
Pages (from-to)143-148
Number of pages6
JournalJournal of Solid State Chemistry
Publication statusPublished - Jul 15 2015


  • Amidine
  • Band gap
  • Crystal structure
  • Inorganic-organic hybrid semiconductor
  • Lead halide

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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