Details
| Original language | English |
|---|---|
| Article number | 121082 |
| Journal | Journal of solid state chemistry |
| Volume | 282 |
| Early online date | 23 Nov 2019 |
| Publication status | Published - 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.
Keywords
- Band structure, DFT, Density of states, Hybrid perovskites
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Materials Science(all)
- Ceramics and Composites
- Physics and Astronomy(all)
- Condensed Matter Physics
- Chemistry(all)
- Physical and Theoretical Chemistry
- Chemistry(all)
- Inorganic Chemistry
- Materials Science(all)
- Materials Chemistry
Sustainable Development Goals
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In: Journal of solid state chemistry, Vol. 282, 121082, 02.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Hybrid lead triiodide perovskites with unsaturated heterocyclic cations containing N, O, and S atoms
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
PY - 2020/2
Y1 - 2020/2
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.
KW - Band structure
KW - DFT
KW - Density of states
KW - Hybrid perovskites
UR - http://www.scopus.com/inward/record.url?scp=85075871017&partnerID=8YFLogxK
U2 - 10.1016/j.jssc.2019.121082
DO - 10.1016/j.jssc.2019.121082
M3 - Article
VL - 282
JO - Journal of solid state chemistry
JF - Journal of solid state chemistry
SN - 0022-4596
M1 - 121082
ER -