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

ABSTRACT: To understand the influence of one-coordinated Zn and Se atoms on the structures, electronic, and optical properties of ZnSe clusters, we investigate the Zn₃₇Se₂₀ clusters employing first-principles theoretical calculations. The Zn₃₇Se₂₀ cluster, constructed from the InP nanocrystal structure, possesses a Zn₂₁Se₂₀ core and 16 one-coordinated surface atoms. The effect of one-coordinated atoms is studied by adding or removing one-coordinated atoms of the Zn₃₇Se₂₀ 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.

SUBMITTER: Wang X

PROVIDER: S-EPMC8319925 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature

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

Wang Xiaolin X Zhu Yongcheng Y Liu Mei M Jiang Gang G Hou Gao-Lei GL Zhang Meng M Yu Kui K

ACS omega 20210715 29

To understand the influence of one-coordinated Zn and Se atoms on the structures, electronic, and optical properties of ZnSe clusters, we investigate the Zn37Se20 clusters employing first-principles theoretical calculations. The Zn37Se20 cluster, constructed from the InP nanocrystal structure, possesses a Zn21Se20 core and 16 one-coordinated surface atoms. The effect of one-coordinated atoms is studied by adding or removing one-co ...[more]

PMID: 34337210

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