bis(1-hexadecylammonium) lead iodide

Chemical Formula: C32H72N2PbI4
IUPAC: bis(hexadecane-1-aminium) lead (II) iodide
Alternate Names: bis(hexadecane-1-aminium) tetraiodoplumbate(II), (C16H33NH3)2PbI4
Organic: C16H36N
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 32 , H : 72 , N : 2 , Pb : 1 , I : 4
Atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 293.0 (±2.0) K)
Space group: P b c a
Lattice parameters

Crystal system: orthorhombic

a:8.816699982 Å
b:8.522199631 Å
c:59.29059982 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 293.0 (±2.0) K
D. G. Billing and A. Lemmerer, Synthesis, characterization and phase transitions of the inorganic–organic layered perovskite-type hybrids [(CnH2n+1NH3)2PbI4](n = 12, 14, 16 and 18), New Journal of Chemistry 32, 1736‑1746 (2008). doi: 10.1039/b805417g.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PbI2, 47% HI, C14H29NH2, ethyl acetate

Product: yellow plate-like crystal

Description: 0.062 g PbI2 (0.134 mmol) was added into 1 mL 47% HI. Then, 0.009 g C16H33NH2 (0.037 mmol) was added to the above solution. The formed precipitation was then dissolved into 8 mL ethyl acetate. The yellow single crystals were obtained by slow evaporation over a number of days.

Method: Single crystal X-ray diffraction

Description: A Bruker Apex II CCD diffractometer with graphite-monochromated Mo-Ka radiation (λ = 0.71073 Å) was used to get diffraction data. SAINT-NT16 was used to do data reduction and cell refinement. XPREP16 was used to determine space groups. WinGx17 Suite by direct methods using SHELXS9718 was used to resolve structure and the structure refinement was done by full-matrix least squares/difference Fourier techniques using SHELXL97.

D. G. Billing and A. Lemmerer, Synthesis, characterization and phase transitions of the inorganic–organic layered perovskite-type hybrids [(CnH2n+1NH3)2PbI4](n = 12, 14, 16 and 18), New Journal of Chemistry 32, 1736‑1746 (2008). doi: 10.1039/b805417g.

Entry added on: Aug. 25, 2019, 6:42 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: June 22, 2022, 8:29 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 621 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

 

Atomic coordinates


Band gap (fundamental)
Method: Electroabsorption
Origin: experimental (T = 15.0 K)
Band gap (fundamental)

Crystal system: unknown

Band gap (fundamental), eV
Fixed parameters:
  • temperature = 15.0 K
K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: PbO, HI, H3PO2, hexadecylamine

Product: spin-coated thin film

Description: First step: (C16)2PbI4 single crystal flakes synthesized as follows: Slow-cooling in HI method: 2.232g (10 mmol) of PbO dissolved in glass vial containing 10 mL of HI and 1.7 mL of H3PO2. Brought to near-boiling temperature. 10 mmol of the organic amine mixed with 5 mL HI, cooled in an ice bath. Solutions were mixed and heated, then cooled to room temperature, upon which single crystal flakes form. Crystals were then washed thrice with diethyl ether and dried under a vacuum. Second step (thin film formation): Flakes were dissolved in 4:1 DMF:DMSO solvent mixture, stirred for 30 minutes. Substrate: quartz substrate with 120 nm gold layer of interdigitated fingers. Precursor solution (0.1-0.3 molar) pipetted onto substrate and then spun at 4000 rpm for 30 seconds, targeting film thickness of 80-300nm. Film was solvent-annealed, then enclosed with 2mL dH2O.

Method: Electroabsorption

Description: Films were spin-coated onto interdigitated Au electrode array - 45 micron distance between opposing fingers. Samples mounted in cryostat with Cu wires soldered to opposing electrode stripes. Xe lamp light spectrally filtered, focused on sample and subsequently on UV-enhanced Si photodiode detector. Sample transmission, substrate transmission, and sample electrotransmission were collected in independent scans.Absorbance and electroabsorbance were then calculated from the respective transmissions. The fundamental gap is determined by the crossover point of absorption curves measured under different electric fields in the fundamental band gap region.

Comment: Significantly more detail in paper.

K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.

Extraction method: Manual from article (Table S1)
Entry added on: Aug. 16, 2023, 7:19 p.m.
Entry added by: Kelly Ma
Last updated on: Aug. 16, 2023, 7:19 p.m.
Last updated by: Kelly Ma

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Data set ID: 2390 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Exciton binding energy
Method: Electroabsorption
Origin: experimental (T = 15.0 K)
Exciton binding energy

Crystal system: unknown

Exciton binding energy, eV
Fixed parameters:
  • temperature = 15.0 K
K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: PbO, HI, H3PO2, hexadecylamine

Product: spin-coated thin film

Description: First step: (C16)2PbI4 single crystal flakes synthesized as follows: Slow-cooling in HI method: 2.232g (10 mmol) of PbO dissolved in glass vial containing 10 mL of HI and 1.7 mL of H3PO2. Brought to near-boiling temperature. 10 mmol of the organic amine mixed with 5 mL HI, cooled in an ice bath. Solutions were mixed and heated, then cooled to room temperature, upon which single crystal flakes form. Crystals were then washed thrice with diethyl ether and dried under a vacuum. Second step (thin film formation): Flakes were dissolved in 4:1 DMF:DMSO solvent mixture, stirred for 30 minutes. Substrate: quartz substrate with 120 nm gold layer of interdigitated fingers. Precursor solution (0.1-0.3 molar) pipetted onto substrate and then spun at 4000 rpm for 30 seconds, targeting film thickness of 80-300nm. Film was solvent-annealed, then enclosed with 2mL dH2O.

Method: Electroabsorption

Description: Films were spin-coated onto interdigitated Au electrode array - 45 micron distance between opposing fingers. Samples mounted in cryostat with Cu wires soldered to opposing electrode stripes. Xe lamp light spectrally filtered, focused on sample and subsequently on UV-enhanced Si photodiode detector. Sample transmission, substrate transmission, and sample electrotransmission were collected in independent scans. Absorbance and electroabsorbance were then calculated from the respective transmissions. The exciton binding energy arises as the difference of the 1s exciton peak energy observed in conventional absorption and the fundamental gap as determined by the crossover point of absorption curves measured under different electric fields in the fundamental band gap region.

Comment: Significantly more detail in paper.

K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.

Extraction method: Manual from article (Table S1)
Entry added on: Aug. 16, 2023, 7:20 p.m.
Entry added by: Kelly Ma
Last updated on: Aug. 16, 2023, 7:20 p.m.
Last updated by: Kelly Ma

Download data
Data set ID: 2391 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Exciton energy
Method: Electroabsorption
Origin: experimental (T = 15.0 K)
Exciton energy

Crystal system: unknown

Exciton energy, eV
Fixed parameters:
  • temperature = 15.0 K
K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: PbO, HI, H3PO2, hexadecylamine

Product: spin-coated thin film

Description: First step: (C16)2PbI4 single crystal flakes synthesized as follows: Slow-cooling in HI method: 2.232g (10 mmol) of PbO dissolved in glass vial containing 10 mL of HI and 1.7 mL of H3PO2. Brought to near-boiling temperature. 10 mmol of the organic amine mixed with 5 mL HI, cooled in an ice bath. Solutions were mixed and heated, then cooled to room temperature, upon which single crystal flakes form. Crystals were then washed thrice with diethyl ether and dried under a vacuum. Second step (thin film formation): Flakes were dissolved in 4:1 DMF:DMSO solvent mixture, stirred for 30 minutes. Substrate: quartz substrate with 120 nm gold layer of interdigitated fingers. Precursor solution (0.1-0.3 molar) pipetted onto substrate and then spun at 4000 rpm for 30 seconds, targeting film thickness of 80-300nm. Film was solvent-annealed, then enclosed with 2mL dH2O.

Method: Electroabsorption

Description: Films were spin-coated onto interdigitated Au electrode array - 45 micron distance between opposing fingers. Samples mounted in cryostat with Cu wires soldered to opposing electrode stripes. Xe lamp light spectrally filtered, focused on sample and subsequently on UV-enhanced Si photodiode detector. Sample transmission, substrate transmission, and sample electrotransmission were collected in independent scans. Absorbance and electroabsorbance were then calculated from the respective transmissions.

Comment: Significantly more detail in paper.

K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.

Extraction method: Manual from article (Table S1)
Entry added on: Aug. 16, 2023, 7:20 p.m.
Entry added by: Kelly Ma
Last updated on: Aug. 16, 2023, 7:20 p.m.
Last updated by: Kelly Ma

Download data
Data set ID: 2392 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!


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