These data sets are directly related (linked) to each other
Band structure
Origin: computational
Band structure
Crystal system: orthorhombic
System description
Dimensionality: D
Sample type: single crystal
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
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:
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)
Origin: computational
Band gap (fundamental)
Crystal system: orthorhombic
| Band gap (fundamental), eV |
|---|
System description
Dimensionality: D
Sample type: single crystal
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
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:
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!