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 language | English |
|---|---|
| Article number | 18976 |
| Pages (from-to) | 143-148 |
| Number of pages | 6 |
| Journal | Journal of Solid State Chemistry |
| Volume | 230 |
| DOIs | |
| Publication status | Published - Jul 15 2015 |
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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 journal › Article
}
TY - JOUR
T1 - New hybrid lead iodides
T2 - From one-dimensional chain to two-dimensional layered perovskite structure
AU - Xiong, Kecai
AU - Liu, Wei
AU - Teat, Simon J.
AU - An, Litao
AU - Wang, Hao
AU - Emge, Thomas J.
AU - Li, Jing
PY - 2015/7/15
Y1 - 2015/7/15
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.
KW - Amidine
KW - Band gap
KW - Crystal structure
KW - Inorganic-organic hybrid semiconductor
KW - Lead halide
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U2 - 10.1016/j.jssc.2015.07.004
DO - 10.1016/j.jssc.2015.07.004
M3 - Article
VL - 230
SP - 143
EP - 148
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
SN - 0022-4596
M1 - 18976
ER -