Si3O cluster: excited properties under external electric field and oxygen-deficient defect models

doi:10.1088/1674-1056/20/1/013101

中国物理B ›› 2011, Vol. 20 ›› Issue (1): 13101-013101.doi: 10.1088/1674-1056/20/1/013101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Si₃O cluster: excited properties under external electric field and oxygen-deficient defect models

徐国亮, 刘雪峰, 谢会香, 张现周, 刘玉芳

College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China

收稿日期:2010-05-04 修回日期:2010-07-14 出版日期:2011-01-15 发布日期:2011-01-15
基金资助:
Project supported by the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2009GGJS-044), the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No.2010A140008), the Natural Science Foundation of Henan Province, China (Grant No. 092300410249), and the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No. 2010A140008).

Si₃O cluster: excited properties under external electric field and oxygen-deficient defect models

Xu Guo-Liang(徐国亮), Liu Xue-Feng(刘雪峰)^†, Xie Hui-Xiang(谢会香), Zhang Xian-Zhou(张现周), and Liu Yu-Fang(刘玉芳)

College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China

Received:2010-05-04 Revised:2010-07-14 Online:2011-01-15 Published:2011-01-15
Supported by:
Project supported by the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2009GGJS-044), the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No.2010A140008), the Natural Science Foundation of Henan Province, China (Grant No. 092300410249), and the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No. 2010A140008).

摘要/Abstract

摘要： This paper investigates the excited states of Si₃O molecule by using the single-excitation configuration interaction and density functional theory. It finds that the visible light absorption spectrum of Si₃O molecule comprises the yellow and the purple light without external electric field, however all the visible light is included except the green light under the action of external electric field. Oxygen-deficient defects, which also can be found in Si₃O molecule, have been used to explain the luminescence from silicon-based materials but the microstructures of the materials are still uncertain. Our results accord with the experimental values perfectly, this fact suggests that the structure of Si₃O molecule is expected to be one of the main basic structures of the materials, so the oxygen-deficient defect structural model for Si₃O molecule also has been provided to research the structures of materials.

Abstract: This paper investigates the excited states of Si₃O molecule by using the single-excitation configuration interaction and density functional theory. It finds that the visible light absorption spectrum of Si₃O molecule comprises the yellow and the purple light without external electric field, however all the visible light is included except the green light under the action of external electric field. Oxygen-deficient defects, which also can be found in Si₃O molecule, have been used to explain the luminescence from silicon-based materials but the microstructures of the materials are still uncertain. Our results accord with the experimental values perfectly, this fact suggests that the structure of Si₃O molecule is expected to be one of the main basic structures of the materials, so the oxygen-deficient defect structural model for Si₃O molecule also has been provided to research the structures of materials.

Key words: Si₃O molecule, excited state, luminescence, oxygen-deficient defects

中图分类号: (Calculations and mathematical techniques in atomic and molecular physics)

31.15.-p

31.15.ag (Excitation energies and lifetimes; oscillator strengths)

徐国亮, 刘雪峰, 谢会香, 张现周, 刘玉芳. Si₃O cluster: excited properties under external electric field and oxygen-deficient defect models[J]. 中国物理B, 2011, 20(1): 13101-013101.

Xu Guo-Liang(徐国亮), Liu Xue-Feng(刘雪峰), Xie Hui-Xiang(谢会香), Zhang Xian-Zhou(张现周), and Liu Yu-Fang(刘玉芳). Si₃O cluster: excited properties under external electric field and oxygen-deficient defect models[J]. Chin. Phys. B, 2011, 20(1): 13101-013101.

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Si₃O cluster: excited properties under external electric field and oxygen-deficient defect models

Si₃O cluster: excited properties under external electric field and oxygen-deficient defect models

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