Bis(ethylammoniumdimethylquaterthiophene) lead iodide

Chemical Formula: C40H40N2S8PbI4
IUPAC: 5-ethanaminium-4',3'''dimethyl-2,2‘:5‘,2‘‘:5‘‘,2‘‘‘-quaterthiophene tin iodide
Alternate Names: (4Tm)2PbI4, (C20H20NS4)2PbI4, 2(C20H20NS4) ·I3Pb·I, 5-ethanaminium-4',3'''dimethyl-2,2‘:5‘,2‘‘:5‘‘,2‘‘‘-quaterthiophene tetraiodoplumbate(II)
Organic: C20H20NS4
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 40 , H : 40 , N : 2 , S : 8 , Pb : 1 , I : 4
Atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 150.0 (±2.0) K)
Space group: C2/c
Lattice parameters

Crystal system: monoclinic

a:64.191 (±0.006) Å
b:6.0936 (±0.0005) Å
c:12.2111 (±0.0009) Å
α:90°
β:97.773 (±0.004)°
γ:90°
Fixed parameters:
  • temperature = 150.0 (±2.0) K
Y. Gao, E. Shi, S. Deng, S. B. Shiring, J. M. Snaider, C. Liang, B. Yuan, R. Song, S. M. Janke, A. Leibman-Peláez, P. Yoo, M. Zeller, B. W. Boudouris, P. Liao, C. Zhu, V. Blum, Y. Yu, B. M. Savoie, L. Huang, and L. Dou, Molecular engineering of organic-inorganic hybrid perovskites quantum wells, Nature Chemistry 11, 1151‑1157 (2019). doi: 10.1038/s41557-019-0354-2.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: As-synthesized 4Tm, PbI2, anhydrous dimethyl formamide (DMF) ((CH3)2NCH), anhydrous chlorobenzene (CB) (C6H5Cl), Si/SiO2

Product: orange plate-like crystals

Description: Solution and thin film growth experiments were prepared and executed inside of a nitrogen-filled glove box with oxygen and water levels less than 1 ppm. Inside a 4 mL vial, as-synthesized 4Tm (10.6 mg, 20 µmol) and PbI2(4.6 mg, 10 µmol) were dissolved in a mixture of DMF (1 mL) and CB (1 mL). To obtain single crystals, the solution in DMF was diffused with chloroform and chlorobenzene vapor. This resulted in thin orange-red plates.

Method: Single Crystal X-Ray Diffraction

Description: Data were collected using a Bruker AXS D8 Quest CMOS diffractometer, an I-mu-S microsource X-ray tube with Cu Kα radiation (λ = 1.54178 Å), Goebel mirror, and a Photon2 CMOS area detector. Data was collected and analyzed at 150 K. Files were scaled and corrected using APEX3.

Y. Gao, E. Shi, S. Deng, S. B. Shiring, J. M. Snaider, C. Liang, B. Yuan, R. Song, S. M. Janke, A. Leibman-Peláez, P. Yoo, M. Zeller, B. W. Boudouris, P. Liao, C. Zhu, V. Blum, Y. Yu, B. M. Savoie, L. Huang, and L. Dou, Molecular engineering of organic-inorganic hybrid perovskites quantum wells, Nature Chemistry 11, 1151‑1157 (2019). doi: 10.1038/s41557-019-0354-2.

Extraction method: Manually extracted from a publication
Entry added on: April 26, 2020, 5:20 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 12, 2022, 7:29 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 786 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


Absorption spectrum
Origin: experimental (T = 150.0 K)
Y. Gao, E. Shi, S. Deng, S. B. Shiring, J. M. Snaider, C. Liang, B. Yuan, R. Song, S. M. Janke, A. Leibman-Peláez, P. Yoo, M. Zeller, B. W. Boudouris, P. Liao, C. Zhu, V. Blum, Y. Yu, B. M. Savoie, L. Huang, and L. Dou, Molecular engineering of organic-inorganic hybrid perovskites quantum wells, Nature Chemistry 11, 1151‑1157 (2019). doi: 10.1038/s41557-019-0354-2.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: As-synthesized 4Tm, PbI2, anhydrous dimethyl formamide (DMF) ((CH3)2NCH), anhydrous chlorobenzene (CB) (C6H5Cl), Si/SiO2

Product: orange crystals

Description: Solution and thin film growth experiments were prepared and executed inside of a nitrogen-filled glove box with oxygen and water levels less than 1 ppm. Inside a 4 mL vial, as-synthesized 4Tm (10.6 mg, 20 µmol) and PbI2(4.6 mg, 10 µmol) were dissolved in a mixture of DMF (1 mL) and CB (1 mL). Afterward, the solution was diluted 60 times with acetonitrile/chlorobenzene (1:2:5 volume ratio). The solution was diluted 5 more times with either CB or CB/acetonitrile (3:1 volume ratio). Next, the Si/SiO2 substrates were then cleaned via ultrasonication in isopropanol, water, acetone, and isopropanol again. Substrates were dried by a nitrogen gun, transported into the glove box, and preheated to 80º C. The prepared, diluted solution was then dropped onto the Si/SiO2 substrate, 10 mL at a time, and dried at 80ºC. Thin sheets of (4Tm)2PbI4 grew spontaneously within 10 minutes. To obtain single crystals, the solution in DMF was diffused with chloroform and chlorobenzene vapor. This resulted in thin orange-red plates.

Method: Absorption spectra was obtained by using an Agilent UV-Vis-NIR Cary-5000 spectrometer.

Description: Absorption correction was performed with Multi-scan SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.

Y. Gao, E. Shi, S. Deng, S. B. Shiring, J. M. Snaider, C. Liang, B. Yuan, R. Song, S. M. Janke, A. Leibman-Peláez, P. Yoo, M. Zeller, B. W. Boudouris, P. Liao, C. Zhu, V. Blum, Y. Yu, B. M. Savoie, L. Huang, and L. Dou, Molecular engineering of organic-inorganic hybrid perovskites quantum wells, Nature Chemistry 11, 1151‑1157 (2019). doi: 10.1038/s41557-019-0354-2.

Extraction method: Engauge Digitizer
Entry added on: April 26, 2020, 5:39 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 13, 2022, 3:18 p.m.
Last updated by: Rayan C Duke University

Download data
Data set ID: 788 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 (band edge difference) (band edge difference (UPS - CV)) Verified
Origin: experimental (T = 298.0 K)
Band gap (band edge difference)

Crystal system: monoclinic

Band gap (band edge difference), eV
Fixed parameters:
  • temperature = 298.0 K
Y. Gao, E. Shi, S. Deng, S. B. Shiring, J. M. Snaider, C. Liang, B. Yuan, R. Song, S. M. Janke, A. Leibman-Peláez, P. Yoo, M. Zeller, B. W. Boudouris, P. Liao, C. Zhu, V. Blum, Y. Yu, B. M. Savoie, L. Huang, and L. Dou, Molecular engineering of organic-inorganic hybrid perovskites quantum wells, Nature Chemistry 11, 1151‑1157 (2019). doi: 10.1038/s41557-019-0354-2.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: As-synthesized 4Tm, PbI2, anhydrous dimethyl formamide (DMF) ((CH3)2NCH), anhydrous chlorobenzene (CB) (C6H5Cl), Si/SiO2 wafer

Product: Thin film

Description: The entire procedure was performed inside a nitrogen-filled glove box. 4Tm (53.0 mg, 100 μmol) and PbI2 (23.0 mg, 50 μmol) were dissolved in 0.25 mL of anhydrous DMF at 70 °C. The cooled DMF solution was spin-coated at 2000 rpm for 60 s. The film was annealed at 200 °C on a hot plate for 10 min.

Method: Ultraviolet photoelectron spectroscopy (UPS) + Cyclic voltametry (CV)

Description: UPS was recorded using Kratos Axis Ultra DLD spectrometer with He I radiation (21.2 eV) at pass energy (PE) of 5 eV. CV was recorded using a CHI660 electrochemical analyzer.

Comment: See the publication for details on the measurements.

Y. Gao, E. Shi, S. Deng, S. B. Shiring, J. M. Snaider, C. Liang, B. Yuan, R. Song, S. M. Janke, A. Leibman-Peláez, P. Yoo, M. Zeller, B. W. Boudouris, P. Liao, C. Zhu, V. Blum, Y. Yu, B. M. Savoie, L. Huang, and L. Dou, Molecular engineering of organic-inorganic hybrid perovskites quantum wells, Nature Chemistry 11, 1151‑1157 (2019). doi: 10.1038/s41557-019-0354-2.

Extraction method: Manually extracted from a publication
Entry added on: April 26, 2020, 6:16 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 14, 2022, 12:20 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 794 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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