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Chin. Phys. B, 2011, Vol. 20(10): 103101    DOI: 10.1088/1674-1056/20/10/103101
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Study of the excitation properties of the Si3O2 cluster under an external electric field

Yao Dong-Yong(姚东永)a)b), Xu Guo-Liang(徐国亮) a), Liu Xue-Feng(刘雪峰)a)† Zhang Xian-Zhou(张现周)a), and Liu Yu-Fang(刘玉芳)a)
a College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; b Pingdingshan Education Institute, Pingdingshan 467000, China
Abstract  The structure of the Si3Ox (x=2, 3) cluster is investigated; we find that the geometry of Si3O2 is similar to that of Si3O3 except for the oxygen-deficient defect structure (Si-Si band) which exists only in the Si3O2 cluster. It is known that oxygen-deficient defects are used to explain visible luminescence (especially blue, purple and ultraviolet light) from silicon-based materials, which are directly bound up with the excited states of the molecules. Therefore the excitation properties of the two clusters are also studied. Our results show that the absorption spectrum of Si3O2 is concentrated in the visible light region. In contrast, the absorption spectrum of Si3O3 is mainly located in the ultraviolet light region. The calculations are perfectly consistent with experimental data and also support the theory of oxygen-deficient defects.
Keywords:  Si3O2 and Si3O3 molecules      excited state      oxygen-deficient defect      single-excitation configurations with density functional theory  
Received:  12 March 2011      Revised:  12 April 2011      Accepted manuscript online: 
PACS:  31.15.-p (Calculations and mathematical techniques in atomic and molecular physics)  
  31.15.ag (Excitation energies and lifetimes; oscillator strengths)  
Fund: Project supported by the Natural Science Foundation of Henan Province of China (Grant No. 092300410249), the Natural Science Foundation of the Education Bureau of Henan Province of China (Grant No. 2010A140008), and the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2009GGJS-044).

Cite this article: 

Yao Dong-Yong(姚东永), Xu Guo-Liang(徐国亮), Liu Xue-Feng(刘雪峰) Zhang Xian-Zhou(张现周), and Liu Yu-Fang(刘玉芳) Study of the excitation properties of the Si3O2 cluster under an external electric field 2011 Chin. Phys. B 20 103101

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