Open AccessEffect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters
Author(s) -
Xiaolin Wang,
Yongcheng Zhu,
Mei Liu,
Gang Jiang,
GaoLei Hou,
Meng Zhang,
Kui Yu
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c01550
Subject(s) - cluster (spacecraft) , core (optical fiber) , nanocrystal , electronic structure , chemistry , crystallography , atomic physics , spectral line , materials science , chemical physics , molecular physics , nanotechnology , computational chemistry , physics , astronomy , computer science , composite material , programming language
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.