Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters

[Image: see text] To understand the influence of one-coordinated Zn and Se atoms on the structures, electronic, and optical properties of ZnSe clusters, we investigate the Zn(37)Se(20) clusters employing first-principles theoretical calculations. The Zn(37)Se(20) cluster, constructed from the InP na...

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Autores principales: Wang, Xiaolin, Zhu, Yongcheng, Liu, Mei, Jiang, Gang, Hou, Gao-Lei, Zhang, Meng, Yu, Kui
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8319925/
https://www.ncbi.nlm.nih.gov/pubmed/34337210
http://dx.doi.org/10.1021/acsomega.1c01550
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author Wang, Xiaolin
Zhu, Yongcheng
Liu, Mei
Jiang, Gang
Hou, Gao-Lei
Zhang, Meng
Yu, Kui
author_facet Wang, Xiaolin
Zhu, Yongcheng
Liu, Mei
Jiang, Gang
Hou, Gao-Lei
Zhang, Meng
Yu, Kui
author_sort Wang, Xiaolin
collection PubMed
description [Image: see text] To understand the influence of one-coordinated Zn and Se atoms on the structures, electronic, and optical properties of ZnSe clusters, we investigate the Zn(37)Se(20) clusters employing first-principles theoretical calculations. The Zn(37)Se(20) cluster, constructed from the InP nanocrystal structure, possesses a Zn(21)Se(20) core and 16 one-coordinated surface atoms. The effect of one-coordinated atoms is studied by adding or removing one-coordinated atoms of the Zn(37)Se(20) cluster. The calculations show that the modifications of one-coordinated atoms change slightly the coordination states and bond lengths of the atoms on the cluster surface. The clusters with the same core structure and different amounts of one-coordinated atoms have similar optical spectra, suggesting the importance of the cluster core structure in their optical properties.
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spelling pubmed-83199252021-07-30 Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters Wang, Xiaolin Zhu, Yongcheng Liu, Mei Jiang, Gang Hou, Gao-Lei Zhang, Meng Yu, Kui ACS Omega [Image: see text] To understand the influence of one-coordinated Zn and Se atoms on the structures, electronic, and optical properties of ZnSe clusters, we investigate the Zn(37)Se(20) clusters employing first-principles theoretical calculations. The Zn(37)Se(20) cluster, constructed from the InP nanocrystal structure, possesses a Zn(21)Se(20) core and 16 one-coordinated surface atoms. The effect of one-coordinated atoms is studied by adding or removing one-coordinated atoms of the Zn(37)Se(20) cluster. The calculations show that the modifications of one-coordinated atoms change slightly the coordination states and bond lengths of the atoms on the cluster surface. The clusters with the same core structure and different amounts of one-coordinated atoms have similar optical spectra, suggesting the importance of the cluster core structure in their optical properties. American Chemical Society 2021-07-15 /pmc/articles/PMC8319925/ /pubmed/34337210 http://dx.doi.org/10.1021/acsomega.1c01550 Text en © 2021 The Authors. Published by American Chemical Society Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Wang, Xiaolin
Zhu, Yongcheng
Liu, Mei
Jiang, Gang
Hou, Gao-Lei
Zhang, Meng
Yu, Kui
Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters
title Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters
title_full Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters
title_fullStr Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters
title_full_unstemmed Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters
title_short Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters
title_sort effect of one-coordinated atoms on the electronic and optical properties of znse clusters
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8319925/
https://www.ncbi.nlm.nih.gov/pubmed/34337210
http://dx.doi.org/10.1021/acsomega.1c01550
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