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Variation of the optical properties with size and composition of small, isolated CdxSey+ clusters

Jäger, Marc ; Schäfer, Rolf (2024)
Variation of the optical properties with size and composition of small, isolated CdxSey+ clusters.
In: Journal of Computational Chemistry, 2021, 42 (5)
doi: 10.26083/tuprints-00017821
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Variation of the optical properties with size and composition of small, isolated CdxSey+ clusters
Language: English
Date: 12 February 2024
Place of Publication: Darmstadt
Year of primary publication: 2021
Place of primary publication: New York
Publisher: Wiley
Journal or Publication Title: Journal of Computational Chemistry
Volume of the journal: 42
Issue Number: 5
DOI: 10.26083/tuprints-00017821
Corresponding Links:
Origin: Secondary publication DeepGreen
Abstract:

Global energy minimum structures and optoelectronic properties are presented for isolated CdxSey+ clusters with x + y ≤ 26. The compositional‐ and size‐dependent variation of optical, electronic and geometric properties is systematically studied within the framework of ground state and time‐dependent density functional theory. The applied methods are justified by benchmarks with experimental data. It is shown that the optical gap can be tuned by more than 2 eV by only changing the composition for a fixed number of atoms. The stoichiometric species reveal an unexpected size‐dependent behavior in comparison to larger colloidal CdSe quantum dots, that is, a redshift of the optical gap was observed with decreasing cluster size in contrast to predictions by quantum‐size effects. This unexpected result is discussed in detail taking the positive charge of the clusters into account.

Uncontrolled Keywords: CdSe, cluster, density functional theory, DFT, genetic algorithm, global optimization, nanoparticle, optical absorption, optical gap, optoelectronic properties, quantum dot, semiconductor
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-178218
Classification DDC: 500 Science and mathematics > 530 Physics
500 Science and mathematics > 540 Chemistry
Divisions: 07 Department of Chemistry > Eduard Zintl-Institut > Physical Chemistry
Date Deposited: 12 Feb 2024 14:02
Last Modified: 03 Jul 2024 09:48
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/17821
PPN: 519318951
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