5,5'''-bis(aminoethyl)-2,2':5',2'':5'',2'''-quaterthiophene lead iodide

Chemical Formula: C20H22N2S4PbI4
IUPAC: 5,5'''-bis(aminoethyl)-2,2':5',2'':5'',2'''-quaterthiophene lead(II) iodide
Alternate Names: 5,5'''-bis(aminoethyl)-2,2':5',2'':5'',2'''-quaterthiophene tetraiodoplumbate(II), AE4TPbI4, (AEQT)PbI4, AEQTPbI4, C20H22S4N2PbI4
Organic: C20H22N2S4
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 20 , H : 22 , N : 2 , S : 4 , Pb : 1 , I : 4
Atomic structure Verified

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Origin: computational
Lattice parameters

Crystal system: triclinic

a:39.01481456 Å
b:12.09647627 Å
c:12.22481263 Å
α:90.0346079°
β:91.076978°
γ:90.03861881°
C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, and V. Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, Physical Review Letters 121, 146401-1‑146401-6 (2018). doi: 10.1103/PhysRevLett.121.146401.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Code: FHI-aims

Level of theory: density functional theory

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

Level of relativity: with spin-orbit coupling

Comment: Using the experimental structure of AE4TPbBr4 [1], also in Dataset ID 217. Replace the Br atoms with I. Refer to SI Part IX for more details. [1] D. B. Mitzi, K. Chondroudis, and C. R. Kagan, Inorg. Chem. 38, 6246 (1999).

C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, and V. Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, Physical Review Letters 121, 146401-1‑146401-6 (2018). doi: 10.1103/PhysRevLett.121.146401.

Extraction method: from author
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: Aug. 11, 2019, 4:54 p.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 239 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 structure

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Theory then geometry optimized; all-anti-AE4TPbI4
Origin: computational
Band structure

Crystal system:

C. Liu, unpublished, - -, -‑- (-).
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Code: FHI-aims

Level of theory: density functional theory

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: tight

Geometry used in the calculation

C. Liu, unpublished, - -, -‑- (-).

Extraction method: From author
Entry added on: May 8, 2019, 5:39 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 8, 2019, 5:39 p.m.
Last updated by: Raul Laasner Duke University

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Data set ID: 360 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!

Absorption spectrum Verified

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Origin: experimental (T = 298.0 K)
W. A. Dunlap-Shohl, E. T. Barraza, A. Barrette, S. Dovletgeldi, G. Findik, D. J. Dirkes, C. Liu, M. K. Jana, V. Blum, W. You, K. Gundogdu, A. D. Stiff-Roberts, and D. B. Mitzi, Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation, Mater. Horiz. 6, 1707‑1716 (2019). doi: 10.1039/c9mh00366e.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: AE4T*2HI, PbI2

Product: AE4TPbI4 film on glass or quartz

Description: Thin film growth by RIR-MAPLE method from a 4 mM solution of the precursor salts using a 1:1 vol:vol blend of DMSO and ethylene glycol as the solvent. Films are annealed in nitrogen at 200 C for 30 min after deposition.

Method: UV-vis absorption

Description: UV-vis spectra were collected using a Shimadzu UV-3600 spectrophotometer using a blank substrate as reference.

W. A. Dunlap-Shohl, E. T. Barraza, A. Barrette, S. Dovletgeldi, G. Findik, D. J. Dirkes, C. Liu, M. K. Jana, V. Blum, W. You, K. Gundogdu, A. D. Stiff-Roberts, and D. B. Mitzi, Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation, Mater. Horiz. 6, 1707‑1716 (2019). doi: 10.1039/c9mh00366e.

Extraction method: UV-vis spectroscopy
Entry added on: June 7, 2019, 12:37 a.m.
Entry added by: Wiley Dunlap-Shohl University of Washington
Last updated on: April 9, 2022, 3:41 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 431 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!

Photoluminescence Verified

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Origin: experimental (T = 298.0 K)
W. A. Dunlap-Shohl, E. T. Barraza, A. Barrette, S. Dovletgeldi, G. Findik, D. J. Dirkes, C. Liu, M. K. Jana, V. Blum, W. You, K. Gundogdu, A. D. Stiff-Roberts, and D. B. Mitzi, Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation, Mater. Horiz. 6, 1707‑1716 (2019). doi: 10.1039/c9mh00366e.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: AE4T*2HI, PbI2

Product: AE2TPbI4 film on glass or quartz

Description: Thin film growth by RIR-MAPLE method from a 8 mM solution of the precursor salts using a 1:1 vol:vol blend of DMSO and ethylene glycol as the solvent. Films are annealed in nitrogen at 150 C for 10 min after deposition.

Method: Photoluminescence

Description: Steady-state PL spectra were recorded using Edinburgh Instruments FS920 fluorimeter that was equipped with a 450 W xenon arc lamp as the excitation source, and a Peltier-cooled Hamamatsu R2658P photomultiplier tube.

W. A. Dunlap-Shohl, E. T. Barraza, A. Barrette, S. Dovletgeldi, G. Findik, D. J. Dirkes, C. Liu, M. K. Jana, V. Blum, W. You, K. Gundogdu, A. D. Stiff-Roberts, and D. B. Mitzi, Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation, Mater. Horiz. 6, 1707‑1716 (2019). doi: 10.1039/c9mh00366e.

Extraction method: Photoluminescence measurement
Entry added on: June 7, 2019, 12:44 a.m.
Entry added by: Wiley Dunlap-Shohl University of Washington
Last updated on: April 9, 2022, 3:47 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 432 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!

Photoluminescence excitation Verified
Origin: experimental (T = 298.0 K)
D. Mitzi, K. Chondroudis, and C. R. Kagan, Design, Structure, and Optical Properties of Organic-Inorganic Perovskites Containing an Oligothiophene Chromophore, Inorganic Chemistry 38, 6246‑6256 (1999). doi: 10.1021/ic991048k.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: (AEQT)PbI4, quartz, acetone, ethanol

Product: (AEQT)PbI4 thin film. Film thickness between 500 Å and 900 Å.

Description: To prepare (AEQT)PbI4, sonicate quartz samples in 2% (w/v) detergent solution in water (20 min), then sonicate in acetone (20 min) and ethanol (20 min). Boil in ethanol (5 min) and place in a 130 °C oven to dry. Add 0.003 g of (AEQT)PbI4 compounds to 0.1 mL of methanol, and sonicate again for 10 min. Place the charge dropwise via a syringe on the tantalum heater of the SSTA chamber. Close chamber and evacuate all solvent with a rotary mechanical pump. Switch on a turbomolecular pump, and pump system to approximately 10^{-7} Torr. To initiate the evaporation, pass a large current of approximately 65 A through the heater for about 4 s. Anneal the (AEQT)PbI4 films at 200 °C for 30 min.

Comment: Single source thermal ablation (SSTA) technique.

Method: Spectrofluorometer

Description: Photoluminescence excitation (PLE) spectra was recorded at room temperature on a Spex Fluorolog-2 spectrofluorometer using the front-face geometry. Light from a xenon arc lamp was used as the excitation source, after being passed through a SPEX 1680 0.22 m double monochromator. The wavelength was 540 nm.

Comment: Refer to Figure 9.

D. Mitzi, K. Chondroudis, and C. R. Kagan, Design, Structure, and Optical Properties of Organic-Inorganic Perovskites Containing an Oligothiophene Chromophore, Inorganic Chemistry 38, 6246‑6256 (1999). doi: 10.1021/ic991048k.

Extraction method: Manual entry
Entry added on: May 14, 2020, 11:27 a.m.
Entry added by: Xiaochen Du Duke University
Last updated on: April 1, 2022, 4:41 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 852 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!

Band structure Verified

See all entries for this property (2 total)

Experimental then geometry optimized
Origin: computational
Band structure

Crystal system: unknown

C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, and V. Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, Physical Review Letters 121, 146401-1‑146401-6 (2018). doi: 10.1103/PhysRevLett.121.146401.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Code: FHI-aims

Level of theory: density functional theory

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: tight

Geometry used in the calculation

C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, and V. Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, Physical Review Letters 121, 146401-1‑146401-6 (2018). doi: 10.1103/PhysRevLett.121.146401.

Extraction method: From author
Entry added on: July 21, 2020, 6:23 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: July 21, 2020, 6:23 p.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1469 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!


License

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