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

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

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