Hybrid lead triiodide perovskites with unsaturated heterocyclic cations containing N, O, and S atoms

Ab initio study

authored by

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

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.

Organisation(s)

Institute of Technical Chemistry

External Organisation(s)

Saint Petersburg State University

Type

Article

Journal

Journal of solid state chemistry

Volume

282

ISSN

0022-4596

Publication date

02.2020

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials, Ceramics and Composites, Condensed Matter Physics, Physical and Theoretical Chemistry, Inorganic Chemistry, Materials Chemistry

Sustainable Development Goals

SDG 7 - Affordable and Clean Energy

Electronic version(s)

https://doi.org/10.1016/j.jssc.2019.121082 (Access: Closed)