S-2-methylbutylammonium lead bromide: band structure
Band structure
T = 100 K
Origin: experimental
Space group: P 2₁ 2₁ 2₁
Crystal system: monoclinic
Sample type: single crystal
Starting materials: S-2-MeBA, PbBr2, HI, dimethylformamide (DMF), dichloromethane (DCM), ethyl ether
Product: yellow flaky single crystals (S-2-MeBA)2PbBr4
Description: Add (S-2-MeBA) (0.25 mmol) and PbBr2 (0.125 mmol) to 0.8 mL of an aqueous HI solution. Obtain a clear solution at 95 degrees Celsius, then cool to room temperature at a rate of 2 degrees Celsius per hour. The cooling process yields about 0.07 grams of (S-2-MeBA)2PbBr4 crystals. Then, dissolve 0.03 g of the obtained crystals in dimethylformamide (DMF) (0.8 mol/L) in a small uncovered vial, and place it in a larger vial holding dichloromethane (DCM). Over a week-long period, the DCM vapors diffuse into the vial with the DMF solution and produce yellow flaky single crystals ((S-2-MeBA)2PbBr4) as well as S-2-MeBA salt, light-yellow needle-shaped crystals. The crystals were filtered, washed with ethyl ether, and vacuum-dried. The (S-2-MeBA)2PbBr4 crystals can be separated from the salt crystals under a microscope, and they were then used for single-crystal X-ray diffraction (SC-XRD).
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 [α=0.25, ω=0.11 Å^(-1)]
K-point grid: 3x4x4
Level of relativity: relativistic atomic ZORA scalar, include spin orbit
Basis set definition: FHI-aims intermediate settings
Numerical accuracy: FHI-aims intermediate settings
Entry added on: Oct. 3, 2022, 11:02 p.m.
Entry added by: Harrison York Duke University
Last updated on: Oct. 6, 2022, 5:44 p.m.
Last updated by: Harrison York Duke University
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Band structure
T = 298.0 K
Origin: experimental
Space group: P 2₁
Crystal system: monoclinic
Sample type: single crystal
Starting materials: S-2-MeBA, PbBr2, HI, dimethylformamide (DMF), dichloromethane (DCM), ethyl ether
Product: yellow flaky single crystals (S-2-MeBA)2PbBr4
Description: Add (S-2-MeBA) (0.25 mmol) and PbBr2 (0.125 mmol) to 0.8 mL of an aqueous HI solution. Obtain a clear solution at 95 degrees Celsius, then cool to room temperature at a rate of 2 degrees Celsius per hour. The cooling process yields about 0.07 grams of (S-2-MeBA)2PbBr4 crystals. Then, dissolve 0.03 g of the obtained crystals in dimethylformamide (DMF) (0.8 mol/L) in a small uncovered vial, and place it in a larger vial holding dichloromethane (DCM). Over a week-long period, the DCM vapors diffuse into the vial with the DMF solution and produce yellow flaky single crystals ((S-2-MeBA)2PbBr4) as well as S-2-MeBA salt, light-yellow needle-shaped crystals. The crystals were filtered, washed with ethyl ether, and vacuum-dried. The (S-2-MeBA)2PbBr4 crystals can be separated from the salt crystals under a microscope, and they were then used for single-crystal X-ray diffraction (SC-XRD).
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 [α=0.25, ω=0.11 Å^(-1)]
K-point grid: 3x4x4
Level of relativity: relativistic atomic ZORA scalar, include_spin_orbit
Basis set definition: FHI-aims intermediate settings
Numerical accuracy: FHI-aims intermediate settings
Entry added on: Oct. 3, 2022, 11:18 p.m.
Entry added by: Harrison York Duke University
Last updated on: Oct. 6, 2022, 6:36 p.m.
Last updated by: Harrison York Duke University
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