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

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

中国物理B ›› 2011, Vol. 20 ›› Issue (10): 103101-103101.doi: 10.1088/1674-1056/20/10/103101

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

徐国亮¹, 刘雪峰¹, 张现周¹, 刘玉芳¹, 姚东永²

(1)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; (2)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; Pingdingshan Education Institute, Pingdingshan 467000, China

收稿日期:2011-03-12 修回日期:2011-04-12 出版日期:2011-10-15 发布日期:2011-10-15
基金资助:
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).

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

Received:2011-03-12 Revised:2011-04-12 Online:2011-10-15 Published:2011-10-15
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: Si₃O₂ and Si₃O₃ molecules, excited state, oxygen-deficient defect, single-excitation configurations with density functional theory

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.

Key words: Si₃O₂ and Si₃O₃ molecules, excited state, oxygen-deficient defect, single-excitation configurations with density functional theory

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)

姚东永, 徐国亮, 刘雪峰, 张现周, 刘玉芳. Study of the excitation properties of the Si₃O₂ cluster under an external electric field[J]. 中国物理B, 2011, 20(10): 103101-103101.

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[J]. Chin. Phys. B, 2011, 20(10): 103101-103101.

参考文献 24

[1]	Canham L T, Barraclough K G and Robbins D J 1987 Appl. Phys. Lett. 51 1509
[2]	Song H Z and Bao X M 1997 Phys. Rev. B 55 6988
[3]	Bao X M and Song H Z 1997 J. Mater. Res. 11 601 (in Chinese)
[4]	Kanemitsu Y, Suzuki K, Kyushin S and Masumoto H 1995 Phys. Rev. B 51 13103
[5]	Ma Z Y, Guo S H, Chen D Y, Wei D Y, Yao Y, Zhou J, Huang R, Li W, Xu J, Xu L, Huang X F, Chen K J and Feng D 2008 Chin. Phys. B 17 303
[6]	Liao L S, Bao X M, Zheng X Q, Li N S and Min N B 1996 Appl. Phys. Lett. 68 850
[7]	Canham L T 1990 Appl. Phys. Lett. 57 1046
[8]	Koch K, Petrova K V, Muschik T, Nikolov A and Gavrilenko V 1993 MRS Proc. 283 197
[9]	Augustine B H, Hu Y Z, Irene E A and McNeil L E 1995 Appl. Phys. Lett. 67 3694
[10]	Tong S, Liu X N and Bao X M 1995 Appl. Phys. Lett. 66 469
[11]	Qin G G 2005 J. Infrared Millim. Waves 24 165 (in Chinese)
[12]	Wang L S, Nicholas J B, Dupuis M, Wu H B and Colson S 1997 Phys. Rev. Lett. 78 4450
[13]	Zhu Z H, Fu Y B, Gao T, Chen Y L and Chen X J 2003 J. Atom. Mol. Phys. 20 169 (in Chinese)
[14]	He J Y, Long Z W, Long C Y and Cai S H 2010 Acta Phys. Sin. 59 1651 (in Chinese)
[15]	Xu G L, Liu X F, Xia Y Z, Zhang X Z and Liu Y F 2010 Journal of Henan Normal University 38 69 (in Chinese)
[16]	Frisch M J, Trucks G W, Schegel H B, et al. 2003 Gaussian 03 Revision B03 (Pittsburgh PA: Gaussian Inc)
[17]	Ma M Z, Zhu Z H, Chen X J, Xu G L, Zhang Y B, Mao H P and Shen X H 2005 Chin. Phys. 14 1101
[18]	Cooper G, Olney T N and Brion C E 1995 Chem. Phys. 194 175
[19]	Grimme S 1996 Chem. Phys. Lett. 259 128
[20]	Xu G L, Liu X F, Xie H X, Zhang X Z and Liu Y F 2011 Chin. Phys. B 20 013101
[21]	Anderson J S and Ogden J S 1969 J. Chem. Phys. 51 4189
[22]	Khanna R K, Stranz D D and Donn B 1981 J. Chem. Phys. 74 2108
[23]	Zheng X Q, Guo X L, Liao L S and Liu Z G 1998 J. Semicond. 19 21 (in Chinese)
[24]	Guo H Q, Lin X X and Wang Q M 2006 J. Semicond. 27 345 (in Chinese)

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

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

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