See all entries for this property (3 total)
Crystal system: orthorhombic
a: | 29.76972568 Å |
b: | 12.14724006 Å |
c: | 11.93992253 Å |
α: | 89.98624192° |
β: | 90.88085285° |
γ: | 89.62612599° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE+TS
K-point grid: 2x5x5
Level of relativity: atomic ZORA
Basis set definition: NAO
Numerical accuracy: 0.005 eV/Angstrom
See all entries for this property (2 total)
Starting materials: [AE2T].2HI, BiI3, Ag, hydriodic acid (58 wt. % in H2O), anhydrous dimethylformamide
Product: [AE2T]2AgBiI thin film
Description: Stoichiometric amounts of [AE2T].2HI (0.024 mmoles), BiI3 (0.012 mmoles) and AgI (0.012 mmoles) were dissolved in a mixture of 0.5 ml hydriodic acid (58 wt. % in H2O) and 4 ml deionized water at 100° C for 30 min. The solution was cooled to room temperature and the resulting dark red precipitate was collected by centrifugation, washed with diethyl ether, and dried in vacuum. The solid powder was dissolved in 80 μL of anhydrous dimethylformamide. 40 μL of the solution was spin-coated on pre-cleaned glass substrates at a spin speed of 1500 RPM for 30 s, and annealed at 150° C on a hot plate for 10 min in a N2-filled glove box.
Method: UV-vis absorption
Description: Shimadzu UV-3600 UV−vis-NIR spectrophotometer
Starting materials: [AE2T].2HI, BiI3, Ag, hydriodic acid (58 wt. % in H2O), anhydrous dimethylformamide
Product: [AE2T]2AgBiI thin film
Description: Stoichiometric amounts of [AE2T].2HI (0.024 mmoles), BiI3 (0.012 mmoles) and AgI (0.012 mmoles) were dissolved in a mixture of 0.5 ml hydriodic acid (58 wt. % in H2O) and 4 ml deionized water at 100° C for 30 min. The solution was cooled to room temperature and the resulting dark red precipitate was collected by centrifugation, washed with diethyl ether, and dried in vacuum. The solid powder was dissolved in 80 μL of anhydrous dimethylformamide. 40 μL of the solution was spin-coated on pre-cleaned glass substrates at a spin speed of 1500 RPM for 30 s, and annealed at 150° C on a hot plate for 10 min in a N2-filled glove box.
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
K-point grid: 3x3x3
Level of relativity: 2nd variational non-self-consistent SOC
Basis set definition: NAO
Numerical accuracy: 0.025 eV
See all entries for this property (2 total)
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
K-point grid: 3x3x3
Level of relativity: 2nd variational non-self-consistent SOC
Basis set definition: NAO
Numerical accuracy: 0.05 eV
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
K-point grid: 3x3x3
Level of relativity: 2nd variational non-self-consistent SOC
Basis set definition: NAO
Numerical accuracy: 0.05 eV
Crystal system: orthorhombic
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
K-point grid: 3x3x3
Level of relativity: atomic ZORA with spin-orbit coupling
Basis set definition: FHI-aims tight
Crystal system: orthorhombic
Band gap (fundamental), eV |
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Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
K-point grid: 3x3x3
Level of relativity: atomic ZORA with spin-orbit coupling
Basis set definition: FHI-aims tight