Bis(aminoethyl)-bithiophene lead iodide

Chemical Formula: C12H18N2S2PbI4
IUPAC: 5,5'-bis(aminoethyl)-2,2'-bithiophene lead(II) iodide
Alternate Names: 5,5'-bis(aminoethyl)-2,2'-bithiophene tetraiodoplumbate(II), AE2TPbI4, (AEDT)PbI4, AEDTPbI4, C12H18S2N2PbI4

Organic: C12H18N2S2
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Atomic structure Verified

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: triclinic

a:30.19840398 Å
b:12.28365202 Å
c:12.09478941 Å
α:90.02708598°
β:91.19171777°
γ:89.9709608°
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
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

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: from author
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 24, 2019, 12:47 p.m.
Last updated by: Chi Liu Duke University, MEMS department
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 250 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
Origin: computational
Band structure

Crystal system:

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
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

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: From author
Entry added on: May 8, 2019, 4:06 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 24, 2019, 12:53 p.m.
Last updated by: Chi Liu Duke University, MEMS department
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 354 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 gap (fundamental) Verified
Band gap of 2x1 unit cell to illustrate effect of band backfolding compared to 2x2 unit cell
Origin: computational
Band gap (fundamental)

Crystal system: orthorhombic

Band gap (fundamental), eV
M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.
System description
Dimensionality: 2D
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: atomic ZORA with spin-orbit-coupling

Basis set definition: tight

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Extraction method: from author
Entry added on: May 9, 2019, 2:30 p.m.
Entry added by: Svenja Janke University of Warwick
Last updated on: May 9, 2019, 2:30 p.m.
Last updated by: Svenja Janke University of Warwick
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 366 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
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
Sample type: film

Starting materials: AE2T*2HI, PbI2

Product: AE2TPbI4 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 150 C for 10 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, 12:09 a.m.
Entry added by: Wiley Dunlap-Shohl University of Washington
Last updated on: April 9, 2022, 2:59 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 429 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
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
Sample type: film

Starting materials: AE2T*2HI, PbI2

Product: AE2TPbI4 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 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, 12:14 a.m.
Entry added by: Wiley Dunlap-Shohl University of Washington
Last updated on: April 9, 2022, 3:18 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 430 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

All data is available under the Creative Commons license with attribution clause, described here and, in its full text, here.