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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.

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@article{7a5b819874894f67bf4efef3e0bc3c70,
title = "DFT insight into electronic structure of quasi 2D hybrid lead iodide perovskites with linear unsaturated diamines based on hexane",
abstract = "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. {\textcopyright} 2024 Elsevier Inc.",
keywords = "DFT, Electronic structure, Low-dimensional hybrid perovskites, Aromatization, Iodine compounds, Lead compounds, Metal halides, Electronic.structure, Energy, Halide perovskites, Lead iodide, Low dimensional, Low-dimensional hybrid perovskite, Organic cations, Organics, Quasi-2d, Perovskite",
author = "R. Kevorkyants and A.V. Emeline",
note = "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.",
year = "2025",
month = jan,
day = "1",
doi = "10.1016/j.jssc.2024.125047",
language = "Английский",
volume = "341",
journal = "Journal of Solid State Chemistry",
issn = "0022-4596",
publisher = "Elsevier",

}

RIS

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