Crystal system: orthorhombic
| a: | 6.4703 (±0.0013) Å |
| b: | 12.839 (±0.0007) Å |
| c: | 20.797 (±0.004) Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: Acetonitrile, HI, Cl(CH2)2NH2, PbI2
Product: Red plate-like crystals
Description: In 6:2:1 molar ratio HI, Cl-(CH2)2-NH2, and PbI2 were added to an acetonitrile solution. It was stirred for a short time at room temperature, forming a clear and yellow solution. It was then held at room temperature and allowed to evaporate, leaving behind crystals of the perovskite after a few hours.
Method: Single-crystal X-ray diffraction
Description: A Bruker-Nonius KAPPA-CDD diffractometer using Mo Kalpha radiation was used to collect the SCXRD data. The Shelxl97 package was used to both solve and refine the structures.
Starting materials: Acetonitrile, HI, Cl(CH2)2NH2, PbI2
Product: Thin film on glass substrate
Description: In 6:2:1 molar ratio HI, Cl-(CH2)2-NH2, and PbI2 were added to an acetonitrile solution. It was stirred for a short time at room temperature, forming a clear and yellow solution. It was then held at room temperature and allowed to evaporate, leaving behind crystals of the perovskite after a few hours. Thin films of the samples were prepared via spin-coating solutions of dissolved crystals in acetonitrile.
Method: UV-vis absorption
Description: A Lambda 19 Perkin-Elmer spectrometer using a Specac variable temperature cell P/N 21525 was used to directly measure the absorption spectra.
Crystal system: orthorhombic
| Absorption peak position, nm |
|---|
Starting materials: Acetonitrile, HI, Cl(CH2)2NH2, PbI2
Product: Thin film on glass substrate
Description: In 6:2:1 molar ratio HI, Cl-(CH2)2-NH2, and PbI2 were added to an acetonitrile solution. It was stirred for a short time at room temperature, forming a clear and yellow solution. It was then held at room temperature and allowed to evaporate, leaving behind crystals of the perovskite after a few hours. Thin films of the samples were prepared via spin-coating solutions of dissolved crystals in acetonitrile.
Method: UV-vis absorption
Description: A Lambda 19 Perkin-Elmer spectrometer using a Specac variable temperature cell P/N 21525 was used to directly measure the absorption spectra.
Starting materials: Acetonitrile, HI, Cl(CH2)2NH2, PbI2
Product: Red plate-like crystals
Description: In 6:2:1 molar ratio HI, Cl-(CH2)2-NH2, and PbI2 were added to an acetonitrile solution. It was stirred for a short time at room temperature, forming a clear and yellow solution. It was then held at room temperature and allowed to evaporate, leaving behind crystals of the perovskite after a few hours.
Method: Thermogravimetric Analysis (TGA)
Description: A TGA-2050 Instruments System was used to perform the dynamic thermogravimetric analysis measurements under a nitrogen atmosphere. The temperature was increased at 10 degrees Celsius per minute over the range 25 to 900 degrees Celsius.
Crystal system: orthorhombic
| Band gap (fundamental), eV |
|---|
Code: VASP Package, WIEN2K Package
Level of theory: DFT, FLAPW method
Exchange-correlation functional: PBE96
K-point grid: 6x6x4
Basis set definition: PAW
Comment: The PAW pseudopotential that was chosen for VASP used the following atomic configurations for the valence states: Pb(5d10 6s2 6p2), I(5s2 5p5), Cl(3s2 3p5), C(2s2 2p2), N(2s2 2p3), H(1s1). For the FLAPW calculation, an RMT × Kmax = 8.0 was used to define the size of the basis set and the same muffin tin radius (RMT = 1.58 Å) was used for all the atoms.