5,5‘‘‘-bis(aminoethyl)-2,2‘:5‘,2‘‘:5‘‘,2‘‘‘-quaterthiophene lead chloride: band structure
Band structure Verified
Theory then geometry optimized
Origin: computational
Band structure
Crystal system:
System description
Dimensionality: 2D
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
C.
Liu,
W.
Huhn,
K.
Du,
A.
Vazquez-Mayagoitia,
D.
Dirkes,
W.
You,
Y.
Kanai,
D.
Mitzi,
and
V.
Blum,
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites,
Physical Review Letters
121,
146401-1‑146401-6
(2018).
doi: 10.1103/PhysRevLett.121.146401.
Extraction method: From author
Entry added on: May 8, 2019, 4:04 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: May 8, 2019, 4:04 p.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
Entry added on: May 8, 2019, 4:04 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: May 8, 2019, 4:04 p.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
- Rayan C Duke University
Download data
Data set ID: 343
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
Theory then geometry optimized; all-anti-AE4TPbCl4
Origin: computational
Band structure
Crystal system:
System description
Dimensionality: 2D
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
Extraction method: From author
Entry added on: May 8, 2019, 5:39 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 8, 2019, 5:39 p.m.
Last updated by: Raul Laasner Duke University
Entry added on: May 8, 2019, 5:39 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: May 8, 2019, 5:39 p.m.
Last updated by: Raul Laasner Duke University
Download data
Data set ID: 359
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!