Research output: Contribution to journal › Article › peer-review
DFT insight into electronic structure of quasi 2D hybrid lead iodide perovskites with linear unsaturated diamines based on hexane. / Kevorkyants, R.; Emeline, A.V.
In: Journal of Solid State Chemistry, Vol. 341, 125047, 01.01.2025.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - DFT insight into electronic structure of quasi 2D hybrid lead iodide perovskites with linear unsaturated diamines based on hexane
AU - Kevorkyants, R.
AU - Emeline, A.V.
N1 - Export Date: 27 October 2024 CODEN: JSSCB Сведения о финансировании: Ministry of Education and Science of the Russian Federation, Minobrnauka Текст о финансировании 1: This study was supported by the Mega-grant no. 075-15-2022-1112 of the Ministry of Science and Higher Education of the Russian Federation.
PY - 2025/1/1
Y1 - 2025/1/1
N2 - This work reports on electronic structures of hybrid quasi 2D lead iodide perovskites with linear unsaturated organic diamine cations containing six carbon atoms. Based on an actual structure of 1,6-diaminium lead iodide, a series of seven compounds with organic diamines ranging from 3-hexene-1,6-diamine to 1,3,5-hexatriyne-1,6-diamine was constructed. DFT calculations reveal domains in electronic structures of all the studied 2D compounds which are probably due to quantum-size effects. Electronic band structures of the considered species with π-conjugated organic cations possess flat unoccupied energy levels just like quasi low-dimensional hybrid metal halide perovskites with aromatic organic cations do. Energies of the flat unoccupied levels are tunable via electron-withdrawing/donating substituents at carbon-carbon double bonds. Owing to a similarity between the studied compounds with π-conjugated organic cations and quasi low-dimensional hybrid metal halide perovskites with aromatic organic cations the former are expected to be luminophores. © 2024 Elsevier Inc.
AB - This work reports on electronic structures of hybrid quasi 2D lead iodide perovskites with linear unsaturated organic diamine cations containing six carbon atoms. Based on an actual structure of 1,6-diaminium lead iodide, a series of seven compounds with organic diamines ranging from 3-hexene-1,6-diamine to 1,3,5-hexatriyne-1,6-diamine was constructed. DFT calculations reveal domains in electronic structures of all the studied 2D compounds which are probably due to quantum-size effects. Electronic band structures of the considered species with π-conjugated organic cations possess flat unoccupied energy levels just like quasi low-dimensional hybrid metal halide perovskites with aromatic organic cations do. Energies of the flat unoccupied levels are tunable via electron-withdrawing/donating substituents at carbon-carbon double bonds. Owing to a similarity between the studied compounds with π-conjugated organic cations and quasi low-dimensional hybrid metal halide perovskites with aromatic organic cations the former are expected to be luminophores. © 2024 Elsevier Inc.
KW - DFT
KW - Electronic structure
KW - Low-dimensional hybrid perovskites
KW - Aromatization
KW - Iodine compounds
KW - Lead compounds
KW - Metal halides
KW - Electronic.structure
KW - Energy
KW - Halide perovskites
KW - Lead iodide
KW - Low dimensional
KW - Low-dimensional hybrid perovskite
KW - Organic cations
KW - Organics
KW - Quasi-2d
KW - Perovskite
UR - https://www.mendeley.com/catalogue/8870a18b-f0e6-309e-b2a0-b8ed39f767ef/
U2 - 10.1016/j.jssc.2024.125047
DO - 10.1016/j.jssc.2024.125047
M3 - статья
VL - 341
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
SN - 0022-4596
M1 - 125047
ER -
ID: 126460768