Starting materials: TPI, PbI2, dimethylformamide (DMF)

Product: Tributyl(methyl)phosphonium lead iodide film

Description: PbI2 (0.5 mol) and TPI (0.5 mol) were both dissolved in DMF (1 mL). The resulting solution (30 μL) was dropped onto a glass surface. Spin-coating was performed at 5000 rpm for 30 seconds, then the film was annealed at 100°C for 5 minutes.

Method: UV-Vis Spectroscopy

Description: The absorbance spectrum of TPPbI3 films were recorded using UV-Vis spectroscopy, no information about equipment given.

H. Jiao, Z. Ni, Z. Shi, C. Fei, Y. Liu, X. Dai, and J. Huang, Perovskite grain wrapping by converting interfaces and grain boundaries into robust and water-insoluble low-dimensional perovskites, Science 8, eabq4524‑eabq4525 (2022). doi: 10.1126/sciadv.abq4524.

Entry added on: Jan. 11, 2023, 4:14 p.m.
Entry added by: Harrison York Duke University
Last updated on: Jan. 17, 2023, 10:48 a.m.
Last updated by: Harrison York Duke University

Starting materials: TPI, PbI2, dimethylformamide (DMF)

Product: Tributyl(methyl)phosphonium lead iodide film

Description: PbI2 (0.5 mol) and TPI (0.5 mol) were both dissolved in DMF (1 mL). The resulting solution (30 μL) was dropped onto a glass surface. Spin-coating was performed at 5000 rpm for 30 seconds, then the film was annealed at 100°C for 5 minutes.

Method: UV-Vis Spectroscopy

Description: The absorbance spectrum of TPPbI3 films were recorded using UV-Vis spectroscopy, no information about equipment given. The band gap was determined from the absorption spectrum.

H. Jiao, Z. Ni, Z. Shi, C. Fei, Y. Liu, X. Dai, and J. Huang, Perovskite grain wrapping by converting interfaces and grain boundaries into robust and water-insoluble low-dimensional perovskites, Science 8, eabq4524‑eabq4525 (2022). doi: 10.1126/sciadv.abq4524.

Extraction method: manual
Entry added on: Jan. 11, 2023, 4:18 p.m.
Entry added by: Harrison York Duke University
Last updated on: Jan. 17, 2023, 10:48 a.m.
Last updated by: Harrison York Duke University

Starting materials: S-2-MeBA, PbI2, HI, dimethylformamide (DMF), dichloromethane (DCM), ethyl ether

Product: yellow flaky single crystals (S-2-MeBA)2PbI4

Description: Add (S-2-MeBA) (0.25 mmol) and PbI2 (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)2PbI4 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)2PbI4) 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)2PbI4 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

K-point grid: 3x4x4

Level of relativity: relativistic atomic ZORA scalar, include spin orbit

Geometry used in the calculation

Y. Xie, R. Song, A. Singh, M. Jana, V. Blum, and D. Mitzi, Kinetically Controlled Structural Transitions in Layered Halide-Based Perovskites: An Approach to Modulate Spin Splitting, Journal of the American Chemical Society 144 (33), 15223‑15235 (2022). doi: https://doi.org/10.1021/jacs.2c05574.

Extraction method: manual extraction
Entry added on: Jan. 17, 2023, 3 p.m.
Entry added by: Harrison York Duke University
Last updated on: Jan. 17, 2023, 3 p.m.
Last updated by: Harrison York Duke University