Bis(butylammonium) lead bromide

Chemical Formula: C8H24N2PbBr4
IUPAC: bis(butyl-1-aminium) lead(II) bromide
Alternate Names: bis(butyl-1-aminium) tetrabromoplumbate(II), (BA)2PbBr4, (C4H12N)2PbBr4
Organic: C4H12N
Inorganic: PbBr4, Lead bromide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 8 , H : 24 , N : 2 , Pb : 1 , Br : 4
Atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 298.0 K)
Space group: P b c a
Lattice parameters

Crystal system: orthorhombic

a:8.3343 (±0.0003) Å
b:8.2225 (±0.0004) Å
c:27.6171 (±0.0015) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 298.0 K
M. D. Smith, A. Jaffe, E. R. Dohner, A. M. Lindenberg, and H. I. Karunadasa, Structural origins of broadband emission from layered Pb–Br hybrid perovskites, Chemical Science 8, 4497‑4504 (2017). doi: 10.1039/c7sc01590a.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: n-butylamine, PbBr2, HBr

Product: plate-like colorless crystals

Description: 0.34 mmol PbBr2, 0.7 mmol n-butylamine are mixed in 3 mL of 9M HBr. The mixture is then heated to 100 ˚C for 2 h to dissolve the solid, and then slowly cooled down to room temperature at −2 °C·hr−1.

Method: Single crystal X-ray diffraction

Description: Frames were collected using Bruker D8 Venture diffractometer equipped with a Photon 100 CMOS detector employing Mo Kα radiation (λ=0.71073 Å).

M. D. Smith, A. Jaffe, E. R. Dohner, A. M. Lindenberg, and H. I. Karunadasa, Structural origins of broadband emission from layered Pb–Br hybrid perovskites, Chemical Science 8, 4497‑4504 (2017). doi: 10.1039/c7sc01590a.

Entry added on: Aug. 15, 2019, 3:05 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: June 22, 2022, 9:59 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 489 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 Verified
Origin: experimental (T = 298.0 K)
Space group: P b c a
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: 2D n: 1
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), PbBr2, HBr

Product: Colorless single crystals

Description: (BA)2PbBr4 crystals were synthesized by mixing BABr, and PbBr2 into a saturated HBr solution at a molar ratio of 2:1. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 1°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: UV-vis absorption

Description: A Shimadzu UV-3101 UV-vis spectrophotometer was used to measure the absorption spectra.

H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.

Extraction method: Engauge digitizer
Entry added on: June 25, 2020, 12:33 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 2, 2022, 4:50 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 978 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 (optical, transmission) Verified
Origin: experimental (T = 298.0 K)
Space group: P b c a
Band gap (optical, transmission)

Crystal system: orthorhombic

Band gap (optical, transmission), eV
Fixed parameters:
  • temperature = 298.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: 2D n: 1
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), PbBr2, HBr

Product: Colorless single crystals

Description: (BA)2PbBr4 crystals were synthesized by mixing BABr, and PbBr2 into a saturated HBr solution at a molar ratio of 2:1. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 1°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: UV-vis absorption

Description: A Shimadzu UV-3101 UV-vis spectrophotometer was used to measure the absorption spectra.

H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.

Entry added on: June 25, 2020, 12:41 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 3, 2022, 3:09 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 981 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, 60.0 K, 4.0 K)
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: 2D n: 1
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), PbBr2, HBr

Product: Colorless single crystals

Description: (BA)2PbBr4 crystals were synthesized by mixing BABr, and PbBr2 into a saturated HBr solution at a molar ratio of 2:1. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 1°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Photoluminescence microscopy

Description: PL spectra were recorded in a PL microscope. A Janish Research Company ST-500 microscope cryostat using a Coherent OBIS 375LX laser was used for the measurements.

H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.

Extraction method: Engauge digitizer
Entry added on: June 25, 2020, 1:14 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 4, 2022, 2:12 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 987 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 peak position Verified
Origin: experimental (T = 4.0 K)
Photoluminescence peak position

Crystal system: orthorhombic

Photoluminescence peak position, nm
Fixed parameters:
  • temperature = 4.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: 2D n: 1
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), PbBr2, HBr

Product: Colorless single crystals

Description: (BA)2PbBr4 crystals were synthesized by mixing BABr, and PbBr2 into a saturated HBr solution at a molar ratio of 2:1. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 1°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Photoluminescence microscopy

Description: PL spectra were recorded in a PL microscope. A Janish Research Company ST-500 microscope cryostat using a Coherent OBIS 375LX laser was used for the measurements.

H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.

Entry added on: June 25, 2020, 1:28 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 14, 2022, 4:05 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 990 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)
Method: Electroabsorption
Origin: experimental (T = 15.0 K)
Band gap (fundamental)

Crystal system: unknown

Band gap (fundamental), eV
Fixed parameters:
  • temperature = 15.0 K
K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: BABr salt, PbBr2 salt, stoichiometric ratio 2:1

Product: spin-coated thin film, high crystallinity

Description: Starting materials dissolved in 4:1 DMF:DMSO solvent mixture, stirred for 30 min at room temperature. Substrate: Quartz substrate with 120 nm gold layer with interdigitated fingers. Precursor solution (0.05-0.1 molar) pipetted onto substrate and spin-coated, 4000 rpm / 30 seconds, targeting film thicknesses 80-300 nm.

Method: Electroabsorption

Description: Films were spin-coated onto interdigitated Au electrode array - 45 micron distance between opposing fingers. Samples mounted in cryostat with Cu wires soldered to opposing electrode stripes. Xe lamp light spectrally filtered, focused on sample and subsequently on UV-enhanced Si photodiode detector. Sample transmission, substrate transmission, and sample electrotransmission were collected in independent scans.Absorbance and electroabsorbance were then calculated from the respective transmissions. The fundamental gap is determined by the crossover point of absorption curves measured under different electric fields in the fundamental band gap region.

Comment: Significantly more detail in paper.

K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.

Extraction method: Manual from article (Table S1)
Entry added on: June 8, 2023, 11:23 p.m.
Entry added by: Kelly Ma
Last updated on: June 8, 2023, 11:23 p.m.
Last updated by: Kelly Ma

Download data
Data set ID: 2328 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!

Exciton binding energy
Method: Electroabsorption
Origin: experimental (T = 15.0 K)
Exciton binding energy

Crystal system: unknown

Exciton binding energy, eV
Fixed parameters:
  • temperature = 15.0 K
K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: BABr salt, PbBr2 salt, stoichiometric ratio 2:1

Product: spin-coated thin film, high crystallinity

Description: Starting materials dissolved in 4:1 DMF:DMSO solvent mixture, stirred for 30 min at room temperature. Substrate: Quartz substrate with 120 nm gold layer with interdigitated fingers. Precursor solution (0.05-0.1 molar) pipetted onto substrate and spin-coated, 4000 rpm / 30 seconds, targeting film thicknesses 80-300 nm.

Method: Electroabsorption

Description: Films were spin-coated onto interdigitated Au electrode array - 45 micron distance between opposing fingers. Samples mounted in cryostat with Cu wires soldered to opposing electrode stripes. Xe lamp light spectrally filtered, focused on sample and subsequently on UV-enhanced Si photodiode detector. Sample transmission, substrate transmission, and sample electrotransmission were collected in independent scans.Absorbance and electroabsorbance were then calculated from the respective transmissions. The exciton binding energy arises as the difference of the 1s exciton peak energy observed in conventional absorption and the fundamental gap as determined by the crossover point of absorption curves measured under different electric fields in the fundamental band gap region.

Comment: Significantly more detail in paper.

K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.

Extraction method: Manual from article (Table S1)
Entry added on: June 8, 2023, 11:24 p.m.
Entry added by: Kelly Ma
Last updated on: June 8, 2023, 11:24 p.m.
Last updated by: Kelly Ma

Download data
Data set ID: 2329 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!

Exciton energy
Method: Electroabsorption
Origin: experimental (T = 15.0 K)
Exciton energy

Crystal system: unknown

Exciton energy, eV
Fixed parameters:
  • temperature = 15.0 K
K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: BABr salt, PbBr2 salt, stoichiometric ratio 2:1

Product: spin-coated thin film, high crystallinity

Description: Starting materials dissolved in 4:1 DMF:DMSO solvent mixture, stirred for 30 min at room temperature. Substrate: Quartz substrate with 120 nm gold layer with interdigitated fingers. Precursor solution (0.05-0.1 molar) pipetted onto substrate and spin-coated, 4000 rpm / 30 seconds, targeting film thicknesses 80-300 nm.

Method: Electroabsorption

Description: Films were spin-coated onto interdigitated Au electrode array - 45 micron distance between opposing fingers. Samples mounted in cryostat with Cu wires soldered to opposing electrode stripes. Xe lamp light spectrally filtered, focused on sample and subsequently on UV-enhanced Si photodiode detector. Sample transmission, substrate transmission, and sample electrotransmission were collected in independent scans. Absorbance and electroabsorbance were then calculated from the respective transmissions.

Comment: Significantly more detail in paper.

K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.

Extraction method: Manual from article (Table S1)
Entry added on: June 8, 2023, 11:25 p.m.
Entry added by: Kelly Ma
Last updated on: June 8, 2023, 11:25 p.m.
Last updated by: Kelly Ma

Download data
Data set ID: 2330 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.