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 journalArticle

10 Citations (Scopus)

Abstract

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
Volume230
DOIs
Publication statusPublished - Jul 15 2015

Fingerprint

Iodides
Perovskite
iodides
Cations
Lead
Positive ions
orbitals
Valence bands
Conduction bands
Iodine
Light absorption
Electron energy levels
Density functional theory
cations
Absorption spectra
Energy gap
Semiconductor materials
X ray diffraction
iodine
halides

Keywords

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

ASJC Scopus subject areas

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

Cite this

New hybrid lead iodides : From one-dimensional chain to two-dimensional layered perovskite structure. / Xiong, Kecai; Liu, Wei; Teat, Simon J.; An, Litao; Wang, Hao; Emge, Thomas J.; Li, Jing.

In: Journal of Solid State Chemistry, Vol. 230, 18976, 15.07.2015, p. 143-148.

Research output: Contribution to journalArticle

Xiong, Kecai ; Liu, Wei ; Teat, Simon J. ; An, Litao ; Wang, Hao ; Emge, Thomas J. ; Li, Jing. / New hybrid lead iodides : From one-dimensional chain to two-dimensional layered perovskite structure. In: Journal of Solid State Chemistry. 2015 ; Vol. 230. pp. 143-148.
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AU - Wang, Hao

AU - Emge, Thomas J.

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N2 - 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.

AB - 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.

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