Cesium silver bismuth chloride: band structure

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: 2D
Sample type: single crystal

Code: FHI-aims

Level of theory: DFT

Exchange-correlation functional: PBE

K-point grid: 8*8*8

Level of relativity: atomic ZORA with SOC

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.

Entry added on: May 7, 2019, 3:26 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: May 7, 2019, 3:26 p.m.
Last updated by: Xixi Qin Duke University
Data correctness verified by:
  • Ruyi Song Chemistry department, Duke university

Download data
Data set ID: 322 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

Code: Wien2K

Level of theory: DFT

Exchange-correlation functional: PBE

K-point grid: 1000

Level of relativity: Koelling-Harmon approximation + SOC

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.

Entry added on: May 7, 2019, 4:14 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: May 7, 2019, 4:16 p.m.
Last updated by: Xixi Qin Duke University
Data correctness verified by:
  • Ruyi Song Chemistry department, Duke university

Download data
Data set ID: 330 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

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