Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes

The efficient and stable electroluminescence of quantum dots (QDs) is of great importance in their applications in new display technologies. The short service life of blue QDs, however, hinders their development and commercialization. Different mechanisms have been proposed for the destabilization o...

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Main Authors: Huo, Xiangyu, Xie, Yujuan, Wang, Xian, Zhang, Li, Yang, Mingli
Other Authors: School of Chemistry, Chemical Engineering and Biotechnology
Format: Article
Language:English
Published: 2024
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Online Access:https://hdl.handle.net/10356/181609
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1816092024-12-13T15:32:07Z Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes Huo, Xiangyu Xie, Yujuan Wang, Xian Zhang, Li Yang, Mingli School of Chemistry, Chemical Engineering and Biotechnology Engineering Density functional theory Electroluminescence The efficient and stable electroluminescence of quantum dots (QDs) is of great importance in their applications in new display technologies. The short service life of blue QDs, however, hinders their development and commercialization. Different mechanisms have been proposed for the destabilization of QDs in electroluminescent processes. Based on real-time time-dependent density functional theory studies on the QD models covered by Z-type ligands (XAc2, X = Cd, Zn, Mg), the structural evolution is simulated to reveal the mechanism of the reduction reactions induced by electron injection. Our simulations reproduce the experimental observations that the reduction reactions occur at the QD-ligand interface, and the reduced Cd atom is almost in a zero valence state. However, different sites are predicted for the reactions in which the surface metal atom of the QD instead of the metal atom in the ligands is reduced. As a result, one of the arms of the chelate ligand leaves the QD, which tends to cause damage to its electroluminescent performance. Our findings contribute to a mechanistic understanding of the reduction reactions that occurred at the QD-ligand interface. Published version The authors acknowledge the financial support from the National Natural Science Foundation of China (Grant No. 22173064). 2024-12-10T07:26:41Z 2024-12-10T07:26:41Z 2024 Journal Article Huo, X., Xie, Y., Wang, X., Zhang, L. & Yang, M. (2024). Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes. Journal of Chemical Physics, 161(2), 024304-. https://dx.doi.org/10.1063/5.0196243 0021-9606 https://hdl.handle.net/10356/181609 10.1063/5.0196243 38984958 2-s2.0-85198451509 2 161 024304 en Journal of Chemical Physics © 2024 Author(s). Published under an exclusive license by AIP Publishing. All rights reserved. This article may be downloaded for personal use only. Any other use requires prior permission of the copyright holder. The Version of Record is available online at http://doi.org/[insert DOI] or URL link. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering
Density functional theory
Electroluminescence
spellingShingle Engineering
Density functional theory
Electroluminescence
Huo, Xiangyu
Xie, Yujuan
Wang, Xian
Zhang, Li
Yang, Mingli
Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes
description The efficient and stable electroluminescence of quantum dots (QDs) is of great importance in their applications in new display technologies. The short service life of blue QDs, however, hinders their development and commercialization. Different mechanisms have been proposed for the destabilization of QDs in electroluminescent processes. Based on real-time time-dependent density functional theory studies on the QD models covered by Z-type ligands (XAc2, X = Cd, Zn, Mg), the structural evolution is simulated to reveal the mechanism of the reduction reactions induced by electron injection. Our simulations reproduce the experimental observations that the reduction reactions occur at the QD-ligand interface, and the reduced Cd atom is almost in a zero valence state. However, different sites are predicted for the reactions in which the surface metal atom of the QD instead of the metal atom in the ligands is reduced. As a result, one of the arms of the chelate ligand leaves the QD, which tends to cause damage to its electroluminescent performance. Our findings contribute to a mechanistic understanding of the reduction reactions that occurred at the QD-ligand interface.
author2 School of Chemistry, Chemical Engineering and Biotechnology
author_facet School of Chemistry, Chemical Engineering and Biotechnology
Huo, Xiangyu
Xie, Yujuan
Wang, Xian
Zhang, Li
Yang, Mingli
format Article
author Huo, Xiangyu
Xie, Yujuan
Wang, Xian
Zhang, Li
Yang, Mingli
author_sort Huo, Xiangyu
title Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes
title_short Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes
title_full Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes
title_fullStr Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes
title_full_unstemmed Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes
title_sort reduction reactions at the interface between cds quantum dot and z-type ligands driven by electron injection in the electroluminescent processes
publishDate 2024
url https://hdl.handle.net/10356/181609
_version_ 1819113011574472704