Hybrid lead triiodide perovskites with unsaturated heterocyclic cations containing N, O, and S atoms: Ab initio study

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autoren

  • R. Kevorkyants
  • A.V. Emeline
  • D.W. Bahnemann

Organisationseinheiten

Externe Organisationen

  • Staatliche Universität Sankt Petersburg
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Details

OriginalspracheEnglisch
Aufsatznummer121082
FachzeitschriftJournal of solid state chemistry
Jahrgang282
Frühes Online-Datum23 Nov. 2019
PublikationsstatusVeröffentlicht - Feb. 2020

Abstract

We present DFT study on crystal and electronic structures of eleven hitherto unknown lead triiodide perovskites with unsaturated three- and four-membered heterocyclic cations containing N, O, and S atoms. According to the calculations, the proposed compounds are semiconductors with direct bandgaps varying in the range [0.84–1.61] eV. Their predicted electronic band structures feature flat bands formed from the heterocycles’ unoccupied π-MOs. With respect to the flat bands’ energies all considered perovskites can be divided into two sets. One set contains compounds whose flat bands are higher in energy than the lowest energy conduction bands formed mainly from unoccupied pi-orbitals of Pb 2+ cations. Another set is comprised of compounds whose flat bands are the lowest energy conduction bands. Compounds described here broaden the family of hybrid metal halide perovskites. All but the lead triiodide containing unstable 2-azirinium cation are suitable for either photovoltaic or optical applications.

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Hybrid lead triiodide perovskites with unsaturated heterocyclic cations containing N, O, and S atoms: Ab initio study. / Kevorkyants, R.; Emeline, A.V.; Bahnemann, D.W.
in: Journal of solid state chemistry, Jahrgang 282, 121082, 02.2020.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Kevorkyants R, Emeline AV, Bahnemann DW. Hybrid lead triiodide perovskites with unsaturated heterocyclic cations containing N, O, and S atoms: Ab initio study. Journal of solid state chemistry. 2020 Feb;282:121082. Epub 2019 Nov 23. doi: 10.1016/j.jssc.2019.121082
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abstract = "We present DFT study on crystal and electronic structures of eleven hitherto unknown lead triiodide perovskites with unsaturated three- and four-membered heterocyclic cations containing N, O, and S atoms. According to the calculations, the proposed compounds are semiconductors with direct bandgaps varying in the range [0.84–1.61] eV. Their predicted electronic band structures feature flat bands formed from the heterocycles{\textquoteright} unoccupied π-MOs. With respect to the flat bands{\textquoteright} energies all considered perovskites can be divided into two sets. One set contains compounds whose flat bands are higher in energy than the lowest energy conduction bands formed mainly from unoccupied pi-orbitals of Pb 2+ cations. Another set is comprised of compounds whose flat bands are the lowest energy conduction bands. Compounds described here broaden the family of hybrid metal halide perovskites. All but the lead triiodide containing unstable 2-azirinium cation are suitable for either photovoltaic or optical applications. ",
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T2 - Ab initio study

AU - Kevorkyants, R.

AU - Emeline, A.V.

AU - Bahnemann, D.W.

N1 - Funding information: The authors acknowledge St. Petersburg State University for the research grant (Pure ID 39054581 ). The authors also thank the Center for Computational Resources of St. Petersburg State University (Peterhof campus) for the provided CPU time. Appendix A

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N2 - We present DFT study on crystal and electronic structures of eleven hitherto unknown lead triiodide perovskites with unsaturated three- and four-membered heterocyclic cations containing N, O, and S atoms. According to the calculations, the proposed compounds are semiconductors with direct bandgaps varying in the range [0.84–1.61] eV. Their predicted electronic band structures feature flat bands formed from the heterocycles’ unoccupied π-MOs. With respect to the flat bands’ energies all considered perovskites can be divided into two sets. One set contains compounds whose flat bands are higher in energy than the lowest energy conduction bands formed mainly from unoccupied pi-orbitals of Pb 2+ cations. Another set is comprised of compounds whose flat bands are the lowest energy conduction bands. Compounds described here broaden the family of hybrid metal halide perovskites. All but the lead triiodide containing unstable 2-azirinium cation are suitable for either photovoltaic or optical applications.

AB - We present DFT study on crystal and electronic structures of eleven hitherto unknown lead triiodide perovskites with unsaturated three- and four-membered heterocyclic cations containing N, O, and S atoms. According to the calculations, the proposed compounds are semiconductors with direct bandgaps varying in the range [0.84–1.61] eV. Their predicted electronic band structures feature flat bands formed from the heterocycles’ unoccupied π-MOs. With respect to the flat bands’ energies all considered perovskites can be divided into two sets. One set contains compounds whose flat bands are higher in energy than the lowest energy conduction bands formed mainly from unoccupied pi-orbitals of Pb 2+ cations. Another set is comprised of compounds whose flat bands are the lowest energy conduction bands. Compounds described here broaden the family of hybrid metal halide perovskites. All but the lead triiodide containing unstable 2-azirinium cation are suitable for either photovoltaic or optical applications.

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KW - Density of states

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