Bis(aminoethyl)-quinquethiophene lead iodide
Chemical Formula: C24H24N2S5PbI4
IUPAC: 5,5''''-bis(aminoethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene lead(II) iodide
Alternate Names: 5,5''''-bis(aminoethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene tetraiodoplumbate(II), AE5TPbI4, (AE5T)PbI4, C24H24S5N2PbI4
Organic: C24H24N2S5
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry:
C : 24
,
H : 24
,
N : 2
,
S : 5
,
Pb : 1
,
I : 4
Atomic structure Verified
Origin: computational
Lattice parameters
Crystal system: monoclinic
| a: | 42.33573229 Å |
| b: | 12.58546881 Å |
| c: | 12.22125483 Å |
| α: | 89.89953951° |
| β: | 88.89456967° |
| γ: | 89.98187066° |
System description
Dimensionality: 2D
n: 1
Sample type: single crystal
Sample type: single crystal
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
W.
A.
Dunlap-Shohl,
E.
T.
Barraza,
A.
Barrette,
S.
Dovletgeldi,
G.
Findik,
D.
J.
Dirkes,
C.
Liu,
M.
K.
Jana,
V.
Blum,
W.
You,
K.
Gundogdu,
A.
D.
Stiff-Roberts,
and
D.
B.
Mitzi,
Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation,
Mater. Horiz.
6,
1707‑1716
(2019).
doi: 10.1039/c9mh00366e.
Extraction method: from author
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 24, 2019, 12:55 p.m.
Last updated by: Chi Liu Duke University, MEMS department
Data correctness verified by:
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 24, 2019, 12:55 p.m.
Last updated by: Chi Liu Duke University, MEMS department
Data correctness verified by:
- Rayan C Duke University
Download data
Data set ID: 254
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
Band structure Verified
Origin: computational
Band structure
Crystal system:
System description
Dimensionality: 2D
n: 1
Sample type: single crystal
Sample type: single crystal
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: tight
W.
A.
Dunlap-Shohl,
E.
T.
Barraza,
A.
Barrette,
S.
Dovletgeldi,
G.
Findik,
D.
J.
Dirkes,
C.
Liu,
M.
K.
Jana,
V.
Blum,
W.
You,
K.
Gundogdu,
A.
D.
Stiff-Roberts,
and
D.
B.
Mitzi,
Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation,
Mater. Horiz.
6,
1707‑1716
(2019).
doi: 10.1039/c9mh00366e.
Extraction method: From author
Entry added on: May 8, 2019, 4:07 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 24, 2019, 12:49 p.m.
Last updated by: Chi Liu Duke University, MEMS department
Data correctness verified by:
Entry added on: May 8, 2019, 4:07 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 24, 2019, 12:49 p.m.
Last updated by: Chi Liu Duke University, MEMS department
Data correctness verified by:
- Rayan C Duke University
Download data
Data set ID: 358
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!