Bis(aminoethyl)-thiophene lead bromide

Chemical Formula: C8H16N2SPbBr4
IUPAC: 2,5-bis(aminoethyl)-thiophene lead(II) bromide
Alternate Names: 2,5-bis(aminoethyl)-thiophene tetrabromoplumbate(II), AE1TPbBr4, C8H16SN2PbBr4
Organic: C8H16N2S
Inorganic: PbBr4, Lead bromide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 8 , H : 16 , N : 2 , S : 1 , Pb : 1 , Br : 4
Atomic structure Verified
all-anti-(AE1T)PbBr4
Origin: computational
Lattice parameters

Crystal system: triclinic

a:26.00142723 Å
b:11.8676782 Å
c:11.20758355 Å
α:90.00437713°
β:89.1487017°
γ:90.00031215°
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.
System description
Dimensionality: 2D n: 1
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

Comment: Using the experimental structure of AE4TPbBr4 [1], also in Dataset ID 217. Replace the AE4T organic part by all-anti AEnT molecules. Refer to SI Part IX for more details. [1] D. B. Mitzi, K. Chondroudis, and C. R. Kagan, Inorg. Chem. 38, 6246 (1999).

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: April 15, 2019, 9:54 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: April 9, 2022, 1:03 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 234 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
Theory then geometry optimized
Origin: computational
Band structure

Crystal system:

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.
System description
Dimensionality: 2D n: 1
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: 1x2x2

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: tight

Geometry used in the calculation

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, 4:03 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: Oct. 3, 2022, 10:36 p.m.
Last updated by: Harrison York Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 340 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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