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

doi:10.1088/1674-1056/20/10/103101

Abstract The structure of the Si₃O_x (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).

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

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