See all entries for this property (2 total)
Crystal system: monoclinic
| a: | 12.552 (±0.0009) Å |
| b: | 8.7614 (±0.0006) Å |
| c: | 8.6441 (±0.0006) Å |
| α: | 90° |
| β: | 97.994 (±0.002)° |
| γ: | 90° |
Starting materials: PbI2, HI(47%), ethanol amine (HOC2H4NH2)
Product: Yellow crystals
Description: PbI2 (0.434 mmol; 0.2 g) was dissolved in 2 mL HI solution. Then HOC2H4NH2 (0.798 mmol; 0.036 g) was added and was dissolved by refluxing for 12 hours. It is assumed that there was a substitution reaction that took place where the amine had an alcohol group substituted with an iodide atom. The solution was then cooled at 2 degrees Celsius per hour to room temperature, causing yellow crystals to precipitate.
Method: Single-crystal X-ray diffraction
Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.
Starting materials: Acetonitrile, HI, I(CH2)2NH2, PbI2
Product: Orange plate-like crystals
Description: In 6:2:1 molar ratio HI, I-(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: 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: monoclinic
| Absorption peak position, nm |
|---|
Starting materials: Acetonitrile, HI, I(CH2)2NH2, PbI2
Product: Orange plate-like crystals
Description: In 6:2:1 molar ratio HI, I-(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: 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, I(CH2)2NH2, PbI2
Product: Orange plate-like crystals
Description: In 6:2:1 molar ratio HI, I-(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: monoclinic
| Band gap (fundamental), eV |
|---|
Code: VASP Package, WIEN2K Package
Level of theory: DFT, FLAPW method
Exchange-correlation functional: PBE96
K-point grid: 8x4x2
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.