5,5'diylbis(amino-ethyl)-[2,2'-bithiophene] silver bismuth iodide

Chemical Formula: C12H16N2S2AgBiI8
IUPAC: 5,5'-bis(aminoethyl)-2,2'-bithiophene silver(I) bismuth(III) iodide
Alternate Names: 5,5'-bis(aminoethyl)-2,2'-bithiophene tetraiodoargentate(I) µ-diiodo tetraiodobismuthate(III), (AE2T)2AgBiI8, (C12H16S2N2)AgBiI8

Organic: C12H16N2S2
Inorganic: AgBiI8, Silver bismuth iodide
Dimensionality: 2D n: 1
Atomic structure Verified

See all entries for this property (3 total)

Origin: computational
Lattice parameters

Crystal system: orthorhombic

a:29.76972568 Å
b:12.14724006 Å
c:11.93992253 Å
α:89.98624192°
β:90.88085285°
γ:89.62612599°
M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.
System description
Dimensionality: 2D
Sample type: single crystal

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

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Extraction method: from author
Entry added on: April 29, 2019, 11:05 p.m.
Entry added by: Svenja Janke University of Warwick
Last updated on: May 21, 2019, 2:10 p.m.
Last updated by: Raul Laasner Duke University
Data correctness verified by:
  • Xixi Qin Duke University

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Data set ID: 282 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

 

Atomic coordinates


Absorption spectrum Verified

See all entries for this property (2 total)

Origin: experimental (T = 78.0 K)
M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.
System description
Dimensionality: 2D
Sample type: film

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

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Entry added on: April 29, 2019, 9:27 a.m.
Entry added by: Xixi Qin Duke University
Last updated on: April 17, 2022, 2:55 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 274 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Transient absorption Verified
Origin: experimental
Space group: C 2/c
M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.
System description
Dimensionality: 2D
Sample type: film

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.

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Entry added on: April 29, 2019, 4:22 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: June 22, 2022, 10:10 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 277 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Absorption coefficient Verified
Origin: computational
M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.
System description
Dimensionality: 2D
Sample type: single crystal

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

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Extraction method: from author
Entry added on: April 29, 2019, 10:37 p.m.
Entry added by: Svenja Janke University of Warwick
Last updated on: Sept. 29, 2022, 3:30 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 279 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Density of states Verified

See all entries for this property (2 total)

Origin: computational
M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.
System description
Dimensionality: 2D
Sample type: single crystal

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

Geometry used in the calculation

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Extraction method: from author
Entry added on: April 30, 2019, 4:08 p.m.
Entry added by: Svenja Janke University of Warwick
Last updated on: May 24, 2019, 1:54 p.m.
Last updated by: Raul Laasner Duke University
Data correctness verified by:
  • Ruyi Song Chemistry department, Duke university

Download data
Data set ID: 287 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Projected density of states Verified
Origin: computational
M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.
System description
Dimensionality: 2D
Sample type: single crystal

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

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Extraction method: from author
Entry added on: May 1, 2019, 12:43 p.m.
Entry added by: Svenja Janke University of Warwick
Last updated on: May 21, 2019, 2:32 p.m.
Last updated by: Raul Laasner Duke University
Data correctness verified by:
  • Ruyi Song Chemistry department, Duke university

Download data
Data set ID: 296 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Band structure Verified
Origin: computational
Band structure

Crystal system: orthorhombic

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.
System description
Dimensionality: 3D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

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

Geometry used in the calculation

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Extraction method: from author
Entry added on: May 2, 2019, 11:01 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 21, 2019, 2:14 p.m.
Last updated by: Raul Laasner Duke University
Data correctness verified by:
  • Ruyi Song Chemistry department, Duke university

Download data
Data set ID: 316 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Band gap (fundamental) Verified
Origin: computational
Band gap (fundamental)

Crystal system: orthorhombic

Band gap (fundamental), eV
M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.
System description
Dimensionality: 3D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

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

Geometry used in the calculation

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Extraction method: from author
Entry added on: May 2, 2019, 11:04 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 20, 2019, 4:09 p.m.
Last updated by: Raul Laasner Duke University
Data correctness verified by:
  • Ruyi Song Chemistry department, Duke university

Download data
Data set ID: 317 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!


License

All data is available under the Creative Commons license with attribution clause, described here and, in its full text, here.