Issue 36, 2022

The effect of particle size and composition on the optical and electronic properties of CdO and CdS rocksalt nanoparticles

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.

Graphical abstract: The effect of particle size and composition on the optical and electronic properties of CdO and CdS rocksalt nanoparticles

Supplementary files

Article information

Article type
Paper
Submitted
21 Mar 2022
Accepted
09 Aug 2022
First published
10 Aug 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 21954-21965

The effect of particle size and composition on the optical and electronic properties of CdO and CdS rocksalt nanoparticles

M. A. Zwijnenburg, Phys. Chem. Chem. Phys., 2022, 24, 21954 DOI: 10.1039/D2CP01342H

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements