Crystal system: triclinic
| a: | 12.2981 Å |
| b: | 12.3163 Å |
| c: | 17.2102 Å |
| α: | 83.575° |
| β: | 79.708° |
| γ: | 89.976° |
Starting materials: n-Butanol, 57wt% stabilized HI (Alfa Aesar), perfluorophenethylammonium iodide (F5-PEAI; synthesized), phenethylammonium iodide (PEAI; synthesized)
Product: Yellow plate-like crystals
Description: In 0.5 ml n-Butanol and 0.1 ml 57wt% stabilized HI, 69.2 mg PbI2, 50.9 mg F5-PEAI and 37.4 mg PEAI were dissolved at 95 °C. The solution was slowly cooled down at 1 °C/h to room temperature and the solids were collected.
Method: Single crystal X-ray Diffraction
Description: Bruker D8 Quest ECO diffractometer equipped with a microfocus Mo K radiation source and Photon 50 CMOS half-plate detector was used for SCXRD data collection at room temperature.
Crystal system: orthorhombic
| a: | 8.7127 Å |
| b: | 8.7129 Å |
| c: | 35.031 Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: n-Butanol, 57wt% stabilized HI (Alfa Aesar), perfluorophenethylammonium iodide (F5-PEAI; synthesized)
Product: Yellow plate-like crystals
Description: In 0.5 ml n-Butanol and 0.1 ml 57wt% stabilized HI, 69.2 mg PbI2 and 101.7 mg F5-PEAI were dissolved at 95 °C. The solution was slowly cooled down at 1 °C/h to room temperature and the solids were collected.
Comment: The structure is taken from the cif file provided by the authors. (A cif file is also attached as supporting data to this data set.) We believe that the data for ((PEA)0.5(F5-PEA)0.5)2PbI4 and (F5-PEA)2PbI4 in Table S2 of the reference is switched. The cif files look correct.
Method: Single crystal X-ray Diffraction
Description: Bruker D8 Quest ECO diffractometer equipped with a microfocus Mo K radiation source and Photon 50 CMOS half-plate detector was used for SCXRD data collection at room temperature.
Starting materials: PEAI, MAI and PbI2
Product: Solar cell device stack (see description below) with approximate, likely not exact n=4 film corresponding to the target perovskite material.
Description: Create precursor solution of PEAI:MAI:PbI2 in molar ratio 2:3:4, stirred for at least 60 minutes. The perovskite film was created by spin coating at 5000 rpm for 20 s in a device architecture described in the SI of the reference. Device architecture: Glass substrate coated with patterned indium doped tin oxide, ultrasonicated in deionized water, acetone and 2-proponal for 15 min one after another; dried under nitrogen and treated by UV ozone for 15 minutes. PEDOT:PSS was then spun cast onto the ITO substrates, baked at 130 deg C for 15 minutes in air, yielding a film of 40 nm. the perovskite film was then spun cast onto the PEDOT:PSS as described above. PCBM spin coated on top of perovksite, then bathophenanthroline solution in ethanol spin coated on top, then 70 nm of Al spin coated on top. More details in SI of reference
Method: Device characterization under AM 1.5G irradiation with 100 mW/cm^2 intensity (Oriel 91160). EQE detected under monochromatic light (OrielCornerstone 260 1/4 m monochromator equipped with Oriol 70613NS QTH lamp), calibrated with monocrystalline silicon diode. Final performance averages from eight devices.
Description: The curve recorded here appears to be the black curve labeled "PEA" in Figure S2b.
Crystal system: triclinic
| a: | 12.2981 (±0.0007) Å |
| b: | 12.3163 (±0.0008) Å |
| c: | 17.2102 (±0.0011) Å |
| α: | 83.575 (±0.002)° |
| β: | 79.708 (±0.002)° |
| γ: | 89.976 (±0.002)° |
Starting materials: PbI2, F5-PEAI
Product: Yellow single crystals (Figure S9a)
Description: PbI2 (69.2 mg), F5-PEAI (101.7 mg), dissolved in 0.5 ml n-Butanol and 0.1 ml 57wt% stabilized HI at 95 °C. Slowly cool the solution (1 °C/hr) to room temperature. The solids were filtered and washed with ethyl ether.
Method: Single crystal X-ray diffraction
Description: Room temperature. Instrument: Bruker D8 Quest ECO diffractometer with a microfocus Mo K radiation source and Photon 50 CMOS half-plate detector. SHELXL2014 was used for refinement - more details in SI of the reference.
Comment: The structure is taken from the cif file provided by the authors. We believe that the data for (F5-PEA)2PbI4 and ((PEA)0.5(F5-PEA)0.5)2PbI4 in Table S2 of the references is switched.