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.
See all entries for this property (2 total)
Crystal system: monoclinic
| a: | 9.1263 (±0.001) Å |
| b: | 9.1429 (±0.001) Å |
| c: | 21.45 (±0.002) Å |
| α: | 90° |
| β: | 98.65 (±0.001)° |
| γ: | 90° |
Crystal system: orthorhombic
| a: | 6.4824 (±0.0003) Å |
| b: | 12.9046 (±0.0008) Å |
| c: | 21.1409 (±0.0016) Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: Acetonitrile, HI, Br(CH2)2NH2, PbI2
Product: Red plate-like crystals
Description: In 6:2:1 molar ratio HI, Br-(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.
See all entries for this property (2 total)
Crystal system: monoclinic
| a: | 8.7534 (±0.001) Å |
| b: | 8.747 (±0.001) Å |
| c: | 12.72 (±0.002) Å |
| α: | 90° |
| β: | 97.63 (±0.01)° |
| γ: | 90° |
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: 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, Br(CH2)2NH2, PbI2
Product: Thin film on glass substrate
Description: In 6:2:1 molar ratio HI, Br-(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, Br(CH2)2NH2, PbI2
Product: Thin film on glass substrate
Description: In 6:2:1 molar ratio HI, Br-(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, 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, 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.
Starting materials: Acetonitrile, HI, Br(CH2)2NH2, PbI2
Product: Red plate-like crystals
Description: In 6:2:1 molar ratio HI, Br-(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.
Comment: Both phases were present during this measurement.
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: 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.
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.