Methylammonium lead bromide

Chemical Formula: CH3NH3PbBr3
IUPAC: methanaminium lead(II) bromide
Alternate Names: Methanaminium tribromoplumbate(II), MAPbBr3, MAPB, (MA)PbBr3, (CH3NH3)PbBr3

Organic: CNH6
Inorganic: PbBr3, Lead bromide
Dimensionality: 3D
Atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Diffraction
Origin: experimental (T = 100.0 K)
Space group: Pnma
Lattice parameters

Crystal system: orthorhombic

a:7.9814 Å
b:11.8623 Å
c:8.5846 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.

Extraction method: cif file provided by authors
Entry added on: May 24, 2023, 3:13 p.m.
Entry added by: Volker Blum Duke University
Last updated on: May 30, 2023, 11:36 p.m.
Last updated by: Volker Blum Duke University

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Data set ID: 2283 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


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: 3D
Sample type: film

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

Product: spin-coated thin film

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 (0.1-0.3 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: July 26, 2023, 11:06 p.m.
Entry added by: Kelly Ma
Last updated on: July 26, 2023, 11:06 p.m.
Last updated by: Kelly Ma

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Data set ID: 2362 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: 3D
Sample type: film

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

Product: spin-coated thin film

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 (0.1-0.3 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: July 26, 2023, 11:02 p.m.
Entry added by: Kelly Ma
Last updated on: July 26, 2023, 11:02 p.m.
Last updated by: Kelly Ma

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Data set ID: 2360 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: 3D
Sample type: film

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

Product: spin-coated thin film

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 (0.1-0.3 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: July 26, 2023, 11:05 p.m.
Entry added by: Kelly Ma
Last updated on: July 26, 2023, 11:05 p.m.
Last updated by: Kelly Ma

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Data set ID: 2361 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, diffuse reflectance) Verified
Origin: experimental (T = 298.0 K)
Band gap (optical, diffuse reflectance)

Crystal system: cubic

Band gap (optical, diffuse reflectance), eV
Fixed parameters:
  • temperature = 298.0 K
T. Baikie, N. Barrow, Y. Fang, P. Keenan, P. Slater, R. Piltz, M. Gutmann, S. Mhaisalkar, and T. White, A combined single crystal neutron/X-ray diffraction and solid-state nuclear magnetic resonance study of the hybrid perovskites CH3NH3PbX3 (X = I, Br and Cl), Journal of Materials Chemistry A 3, 9298‑9307 (2015). doi: 10.1039/c5ta01125f.
System description
Dimensionality: 3D
Sample type: powder

Starting materials: Lead(II) acetate (Chemical Reagents, Sigma), concentrated aqueous HBr, CH3NH2 (40% soluble in water, Merck)

Product: MAPbBr3 single crystal ~0.1mm, bright red/orange

Description: Precipitate polycrystalline MAPbBr3 from a halogenated acid solution using the method of [1]. Dissolve 1.88 g of lead(II) acetate in 40 ml concentrated to 48 wt% HBr aqueous solution warmed (~90 °C) in a water bath. Then add another 2 ml of HBr solution with 0.45 g CH3NH2. Crystallize by cooling the solution from 90 °C to room temperature over 3 hours. Wash product with acetone and dry overnight at 100 °C in a vacuum oven. Obtain larger crystals via slow cooling from 90 to 50 °C over 3 days. Refer to Page 9299 Section 2.1 Synthesis; Figure 1.

Comment: Synthesis references: [1] A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. [2] Q. Xu, T. Eguchi, H. Nakayama, N. Nakamura and M. Kishita, Z. Naturforsch., A: Phys. Sci., 1991, 46, 240–246.

Method: UV-Vis absorption (diffuse reflectance)

Description: UV-Visible-NIR spectrophotometer (Shimadzu UV-3600) with integrating sphere attachment (ISR-3100) operating in the 300–1500 nm region. Highly refined barium sulfate powder (Wako, pure) was used as a reflectance standard. Optical absorption coefficient was determined according to the Kubelka–Munk equation. In this manner, optical band gaps for the perovskites were determined. Refer to Page 9300 Section 3.1 Paragraph 3; Figure 3,4.

T. Baikie, N. Barrow, Y. Fang, P. Keenan, P. Slater, R. Piltz, M. Gutmann, S. Mhaisalkar, and T. White, A combined single crystal neutron/X-ray diffraction and solid-state nuclear magnetic resonance study of the hybrid perovskites CH3NH3PbX3 (X = I, Br and Cl), Journal of Materials Chemistry A 3, 9298‑9307 (2015). doi: 10.1039/c5ta01125f.

Extraction method: Manual entry
Entry added on: March 24, 2019, 2:29 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: March 29, 2022, 3:59 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 131 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
Origin: experimental
S. Kumar, J. Jagielski, N. Kallikounis, Y. Kim, C. Wolf, F. Jenny, T. Tian, C. J. Hofer, Y. Chiu, W. J. Stark, T. Lee, and C. Shih, Ultrapure Green Light-Emitting Diodes Using Two-Dimensional Formamidinium Perovskites: Achieving Recommendation 2020 Color Coordinates, Nano Letters 9, 5277‑5284 (2017). doi: https://doi.org/10.1021/acs.nanolett.7b01544.
System description
Dimensionality: 2D
Sample type: nanoform

Starting materials: MABr (0.53 M) , PbBr2 (0.4 M), OLA (625 μL) and OA (25 μL), (Toluene, 12.5 mL)

Product: MAPbBr3

Description: The 2D perovskite MAPbBr3 was synthesized from a solution containing MABr (0.53 M) and PbBr2 (0.4M), which was dissolved in a polar DMF solvent. This solution was then mixed with a non-polar Toluene solvent. As a result, a precipitate of MAPbBr3 was formed as nanoplatelets via crystallization.

Method: Photoluminescence Spectra

Description: A CCD spectrometer was used to obtain the absolute absorbance of the colloidal solution in the non-polar solvent of Toluene. The PL of the colloidal solutions were obtained using the Quantaurus QY (C11347-11) from Hamamatsu.

S. Kumar, J. Jagielski, N. Kallikounis, Y. Kim, C. Wolf, F. Jenny, T. Tian, C. J. Hofer, Y. Chiu, W. J. Stark, T. Lee, and C. Shih, Ultrapure Green Light-Emitting Diodes Using Two-Dimensional Formamidinium Perovskites: Achieving Recommendation 2020 Color Coordinates, Nano Letters 9, 5277‑5284 (2017). doi: https://doi.org/10.1021/acs.nanolett.7b01544.

Extraction method: Engauge Digitizer
Entry added on: Aug. 21, 2020, 2:03 p.m.
Entry added by: Lily Al-Omari University of North Carolina at Chapel Hill (Undergraduate)
Last updated on: Aug. 21, 2020, 2:03 p.m.
Last updated by: Lily Al-Omari University of North Carolina at Chapel Hill (Undergraduate)

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Data set ID: 1648 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!

Phase transition temperature Verified

See all entries for this property (6 total)

Origin: experimental
Phase transition #1
Initial crystal system unknown
Final crystal system cubic
Initial space group Unknown
Final space group Pm3m
Direction Both
Phase transition temperature 227.0 (±5.0) K

Hysteresis: NIL

O. Knop, R. Wasylishen, M. White, T. Cameron, and M. Van Oort, Alkylammonium lead halides. Part 2. CH3NH3PbX3 (X = Cl, Br, I) perovskites: cuboctahedral halide cages with isotropic cation reorientation, Canadian Journal of Chemistry 68, 412‑422 (1990). doi: 10.1139/v90-063.
Phase transition #2
Initial crystal system unknown
Phase transition temperature K
Fixed parameters:
  • phase transition temperature = 150.0 (±3.0) K
O. Knop, R. Wasylishen, M. White, T. Cameron, and M. Van Oort, Alkylammonium lead halides. Part 2. CH3NH3PbX3 (X = Cl, Br, I) perovskites: cuboctahedral halide cages with isotropic cation reorientation, Canadian Journal of Chemistry 68, 412‑422 (1990). doi: 10.1139/v90-063.
System description
Dimensionality: 3D
Sample type: powder

Starting materials: HBr, CH3NH2, Pb(NO3)2

Product: Partially deuterated MAPbBr3

Description: Add concentrated HBr to neutralize 20 g of 40% CH3NH2 aqueous solution. Add 7.1 g (0.021 mol) of Pb(NO3)2 solution drop-wise under vigorous stirring at 100°C to the concentrated CH3NH2Br solution. Red organic crystals form while dripping in the solution. Cool the solution to room temperature and filter out the crystals. Wash crystals firstly with n-butanol and then with benzene; subsequently dry crystals in vacuum. Partially N-deuterated samples required for the NMR studies were prepared using D-containing solutions. Refer to Page 413 Experimental.

Comment: Synthesis references: [1] Canadian Journal of Chemistry, 1987, 65(5): 1042-1046 https://doi.org/10.1139/v87-176 [2] D. WEBER. Z. Naturforsch. 33b, 1443 (1978).

Method: 2H and 14N NMR

Description: Measurements were carried out at 8.48 T with a Nicolet 360NB spectrometer using a broad band (16-58 MHz) variable-temperature 10 mm probe supplied by Nicolet. The 2-H and 14-N frequencies were 55.427 and 26.083 MHz, respectively. Refer to Page 414 Results section Existence of transitions subsection.

O. Knop, R. Wasylishen, M. White, T. Cameron, and M. Van Oort, Alkylammonium lead halides. Part 2. CH3NH3PbX3 (X = Cl, Br, I) perovskites: cuboctahedral halide cages with isotropic cation reorientation, Canadian Journal of Chemistry 68, 412‑422 (1990). doi: 10.1139/v90-063.

Extraction method: Manual entry
Entry added on: June 9, 2019, 4:41 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: March 29, 2022, 5:43 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 433 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!


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