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The Effect of Particle Size and Composition on the Optical and Electronic Properties of CdO and CdS Rocksalt Nanoparticles

Zwijnenburg, Martijn A; (2022) The Effect of Particle Size and Composition on the Optical and Electronic Properties of CdO and CdS Rocksalt Nanoparticles. Physical Chemistry Chemical Physics , 36 (24) pp. 21954-21965. 10.1039/d2cp01342h. Green open access

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Abstract

Quantum confinement like behaviour in CdO and CdS nanoparticles is demonstrated through explicit evGW-BSE many-body perturbation theory calculations on 0.6-1.4 nanometre particles of these materials. However, while the lowest optical excited-state, exciton, and the highest occupied and lowest unoccupied quasiparticle states in such nanoparticles are predicted to be delocalised, they are found to be delocalised over the surface of the particle only and not the whole particle volume. The electronic and optical properties of CdO and CdS rocksalt nanoparticles are predicted to differ dramatically from their structurally analogous MgO counterparts, where the lowest exciton and highest occupied and lowest unoccupied quasiparticle states are strongly localised, in contrast. This difference in behaviour between MgO and CdO/CdS is explained in terms of the more polarisable, less ionic, bonding in CdO and CdS. The effect on the optical and fundamental gaps of the particles due to the presence of amine capping agents on the particles’ surface is explored and predicted to be relatively small. However, the highest occupied and lowest unoccupied quasiparticle states are found to consistently shift to more shallow values when increasing the surface density of capping agents. An explanation of this shift, finally, is proposed in terms of the dipole field induced by the aligned dipoles of the capping agents.

Type: Article
Title: The Effect of Particle Size and Composition on the Optical and Electronic Properties of CdO and CdS Rocksalt Nanoparticles
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/d2cp01342h
Publisher version: https://doi.org/10.1039/D2CP01342H
Language: English
Additional information: © Royal Society of Chemistry 2022. Original content in this article is licensed under the terms of the Creative Commons Attribution 3.0 Unported (CC BY 3.0) Licence (https://creativecommons.org/licenses/by/3.0/).
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10153651
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