Issue 17, 2023

Impact of organic–inorganic wavefunction delocalization on the electronic and optical properties of one-dimensional hybrid perovskites

Abstract

Low-dimensional hybrid organic–inorganic perovskites have attracted a great deal of interest thanks to their high compositional and structural flexibilities that induce distinctive optoelectronic properties, for instance for light-emitting and photovoltaic applications. Here, we study at the density functional theory (DFT) level the electronic and optical properties of two one-dimensional hybrid perovskites incorporating cyanine or Victoria blue B (VBB) dye cations. Our electronic-structure analyses indicate that in both cases the highest occupied molecular orbitals of the cation dyes are nearly aligned with the band edges of the inorganic component; however, wavefunction delocalization between the two components only arises in the cyanine-perovskite system where electronic couplings can be identified, albeit weakly, between the organic dye cations and the inorganic framework. The excited-state properties of the cyanine-perovskite system were further evaluated by carrying out time-dependent DFT calculations on representative finite cluster models based on the bulk structures. The electronic couplings between the organic and inorganic components result in a small degree of charge-transfer contributions to the low-lying excited states, which in turn leads to a broadening of the lowest absorption band.

Graphical abstract: Impact of organic–inorganic wavefunction delocalization on the electronic and optical properties of one-dimensional hybrid perovskites

Supplementary files

Article information

Article type
Paper
Submitted
09 feb. 2023
Accepted
13 apr. 2023
First published
13 apr. 2023

J. Mater. Chem. C, 2023,11, 5714-5724

Author version available

Impact of organic–inorganic wavefunction delocalization on the electronic and optical properties of one-dimensional hybrid perovskites

X. Ni, S. Nanayakkara, H. Li and J. Brédas, J. Mater. Chem. C, 2023, 11, 5714 DOI: 10.1039/D3TC00469D

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