5,5‘‘‘-bis(aminoethyl)-2,2‘:5‘,2‘‘:5‘‘,2‘‘‘-quaterthiophene lead chloride

Chemical Formula: C20H22N2S4PbCl4
IUPAC: 5,5'''-bis(aminoethyl)-2,2':5',2'':5'',2'''-quaterthiophene lead(II) chloride
Alternate Names: 5,5'''-bis(aminoethyl)-2,2':5',2'':5'',2'''-quaterthiophene tetrachloroplumbate(II), AE4TPbCl4, (AEQT)PbCl4, AEQTPbCl4, C20H22S4N2PbCl4
Organic: C20H22N2S4
Inorganic: PbCl4, Lead chloride
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 20 , H : 22 , N : 2 , S : 4 , Pb : 1 , Cl : 4
Atomic structure Verified

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Origin: computational
Lattice parameters

Crystal system: triclinic

a:40.85056467 Å
b:11.29489724 Å
c:10.94887555 Å
α:90.01889107°
β:91.755904°
γ:89.98766217°
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 Cl. 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: July 11, 2019, 11:12 p.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 237 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 Verified

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Theory then geometry optimized
Origin: computational
Band structure

Crystal system:

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: May 8, 2019, 4:04 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: May 8, 2019, 4:04 p.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 343 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
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: AE4T*2HCl, PbCl2

Product: AE4TPbCl4 film on glass or quartz

Description: Thin film growth by RIR-MAPLE method from a 2 mM solution of the precursor salts using a 1:1 vol:vol blend of DMSO and ethylene glycol as the solvent. Films annealed in nitrogen at 125 C for 5 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 6, 2019, 11:48 p.m.
Entry added by: Wiley Dunlap-Shohl University of Washington
Last updated on: April 9, 2022, 2:45 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 427 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
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: AE4T*2HCl, PbCl2

Product: AE4TPbCl4 film on glass or quartz

Description: Thin film growth by RIR-MAPLE method from a 2 mM solution of the precursor salts using a 1:1 vol:vol blend of DMSO and ethylene glycol as the solvent. Films annealed in nitrogen at 125 C for 5 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 6, 2019, 11:57 p.m.
Entry added by: Wiley Dunlap-Shohl University of Washington
Last updated on: April 9, 2022, 3:19 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 428 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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