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The effect of organic cations on the electronic, optical and luminescence properties of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides

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Abstract

We present a structural and optoelectronic study of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides. In contrast to the piperidinium and pyridinium species whose single inorganic chains [PbX31−]n are separated by organic cations, the 3-hydroxypyridinium compound is characterized by double inorganic chains. According to DFT the valence and conduction bands of the piperidinium lead trihalides are composed of occupied p-orbitals of the halogen anions and unoccupied p-orbitals of the Pb2+ cations. In contrast, the pyridinium species feature low-lying cationic energy levels formed from the cation's π*-orbitals. Thus, electronic transitions between the cationic energy levels and valence bands require less energy than valence to conduction band transitions in the case of piperidinium lead trihalides. The presence of an OH group in the pyridinium ring leads to a bathochromic shift of the cationic energy levels resulting in a decreased energy of transitions from the cationic energy levels to the valence band. Electronic transitions predicted by DFT are observable in experimental optical absorption and luminescence spectra. This study paves the way for creation of 1D perovskite-like structures with desired optoelectronic properties.

Graphical abstract: The effect of organic cations on the electronic, optical and luminescence properties of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides

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Article information


Submitted
26 Nov 2019
Accepted
09 Mar 2020
First published
09 Mar 2020

Dalton Trans., 2020, Advance Article
Article type
Paper

The effect of organic cations on the electronic, optical and luminescence properties of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides

N. I. Selivanov, Yu. A. Rozhkova, R. Kevorkyants, A. V. Emeline and D. W. Bahnemann, Dalton Trans., 2020, Advance Article , DOI: 10.1039/C9DT04543K

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