bis(BTm) lead iodide

Chemical Formula: C24H22NS4PbI4
IUPAC: 2-(4'-methyl-5'-(7-(3-methylthiophen-2-yl)benzo[c][1,2,5]thiadiazol-4-yl)-[2,2'-bithiophen]-5-yl)ethan-1-aminium lead (II) iodide
Alternate Names: (BTm)2PbI4, I8Pb2·4(C24H22NS4), (BTm)2PbI4
Organic: C24H22NS4
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 24 , H : 22 , N : 1 , S : 4 , Pb : 1 , I : 4
Atomic structure
Origin: experimental (T = 150.0 K)
Space group: P -1
Lattice parameters

Crystal system: triclinic

a:35.01912811 Å
b:12.04082 Å
c:12.1836486 Å
α:89.90695082°
β:85.31233216°
γ:84.1311002°
Fixed parameters:
  • temperature = 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: single crystal

Starting materials: As-synthesized BTm, PbI2, anhydrous dimethyl formamide (DMF) ((CH3)2NCH), anhydrous chlorobenzene (CB) (C6H5Cl)

Product: red plates

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 BTm (10.6 mg, 20 µmol) and PbI2(4.6 mg, 10 µmol) were dissolved in a mixture of DMF (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 with PhotonII charge-integrating pixel array detector (CPAD), an I-µ-S microsource X-ray tube (Cu K???? radiation, ????=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: Extracted manually from article
Entry added on: May 2, 2020, 5:12 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 15, 2022, 6:22 p.m.
Last updated by: Rayan C Duke University

Download data
Data set ID: 804 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 (band edge difference) (band edge difference (UPS - CV)) Verified
Origin: experimental (T = 298.0 K)
Band gap (band edge difference)

Crystal system: unknown

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 BTm, 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. BTm (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 on a hot plate for 10 min.

Comment: The annealing temperature could not be found

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, 10:52 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 14, 2022, 12:30 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 801 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)
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 BTm, 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. BTm (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 on a hot plate for 10 min.

Method: UV-vis absorption

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

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, 10:57 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 14, 2022, 3:14 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 802 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)
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 BTm, 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. BTm (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 on a hot plate for 10 min.

Method: Steady-state Photoluminescence

Description: A home-built confocal micro-photoluminescence setup was used to record the PL spectrum.

Comment: Check the publication for details about the PL setup.

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, 11:11 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 14, 2022, 3:24 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 803 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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