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Electroluminescence properties of SiN molecule under different external electric fields

Xu Guo-Liang Xie Hui-Xiang Yuan Wei Zhang Xian-Zhou Liu Yu-Fang

Electroluminescence properties of SiN molecule under different external electric fields

Xu Guo-Liang, Xie Hui-Xiang, Yuan Wei, Zhang Xian-Zhou, Liu Yu-Fang
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  • In order to find how the external electric field affects the SiN molecule completely, in the present work the density functional B3P86/6-31(g) method is adopted to optimize the ground state structure and the time dependent density functional theory TDDFT/6-31(g) is used to study the absorption spectra, emission spectra, excited energies, oscillator strengths and dipole moments of SiN molecule under different external electric fields. We find that the absorption spectrum, excited energy, oscillator strength and dipole moment of SiN molecule are affected strongly by external electric field. One of the valuable results is that the absorption spectra in violet light and blue wavelength ranges of SiN molecule each have a red shift. The luminescence mechanism of visible light for SiN molecule is also investigated and compared with the experimental data.
    • Funds: 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), and the Cultivating Fund of Henan Normal University (Grant No. 2010PL02).
    [1]

    Huang R, Wang D Q, Song J, Ding H L,Wang X, Guo Y Q, Chen K J, Xu J, Li Wei, Ma Z Y 2010 Acta Phys. Sin. 59 5823 (in Chinese) [黄锐, 王旦清, 宋捷, 丁宏林, 王祥, 郭艳青, 陈坤基, 徐骏, 李伟, 马忠元 2010 物理学报 59 5823]

    [2]

    Cristiana D V, Giorgio P, Gianfranco P 2011 J. Phys. Chem. C 115 561

    [3]

    Wan G X, Chen Q H 2008 J. Lanzhou Jiaotong University 27 160 (in Chinese) [万桂新, 陈全海 2008 兰州交通大学学报 27 160]

    [4]

    Chen Q Y, Duan M Y, Zhou H P, Dong C J, Wei Y, Ji H X, Huang J S, Chen W D, Xu M 2008 Chin. J. Lumin. 29 363 (in Chinese) [陈青云, 段满益, 周海平, 董成军, 魏屹, 纪红萱, 黄劲松, 陈卫东, 徐明 2008 发光学报 29 363]

    [5]

    Xu G L, Liu X F, Xia Y Z, Zhang X Z, Liu Y F 2010 Acta Phys. Sin. 59 7756 (in Chinese) [徐国亮, 刘雪峰, 夏要争, 张现周, 刘玉芳 2010 物理学报 59 7756]

    [6]

    Ruan W, Luo W L, Zhang L, Zhu Z H 2008 Acta Phys. Sin. 57 6207 (in Chinese) [阮文, 罗文浪, 张莉, 朱正和 2008 物理学报 57 6207]

    [7]

    Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2011 Chin. Phys. B 20 0131011

    [8]

    Yamada C, Hirota E, Yamamoto S, Saito S 1988 J. Chem. Phys. 88 46

    [9]

    Bredohl H, Dubois I, Houbrechts Y, Singh M 1976 Can. J. Phys. 54 680

    [10]

    Foster S C, Lubic K G, Amana T 1985 J. Chem. Phys. 82 709

    [11]

    Cai Z L, Martin J M L, Francois J P, Gijbels R 1996 Chem. Phys. Lett. 252 398

    [12]

    Yamada C, Hirota E 1985 J. Chem. Phys. 82 2547

    [13]

    Elhanine M, Hanoune B, Guelachvili G, Amiot C 1992 J. Phys. II France 2 931

    [14]

    Ito H, Suzuki K, Kondow T, Kuchitsu K 1993 Chem. Phys. Lett. 208 328

    [15]

    Borin A C 1996 Chem. Phys. Lett. 262 80

    [16]

    Stevens A E, Ferguson H I S 1963 Can. J. Phys. 41 240

    [17]

    Bruna P J, Ohmann H, Peyerimhoff S D 1984 Can. J. Phys. 62 1508

    [18]

    Mo C M, Zhang L D, Xi C Y, Wang T 1993 J. Appl. Phys. 73 5185

    [19]

    Xu G L, Lü WJ, Liu Y F, Zhu Z L, Zhang X Z, Sun J F 2009 Acta Phys. Sin. 58 3058 (in Chinese) [MI??, ??·, 4??, á? ?, üy±, ?71 2009 ?n? 58 3058]

    [20]

    Pei Z W, Chang Y R, Hwang H L 2002 Appl. Phys. Lett. 80 2839

    [21]

    Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Zakrewski V G, Montgomery Jr J A, Stratmann R E, Burant J C, Dapprich S, Millam J M, Daniels A D, Kudin K N, Strain M C, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson G A, Ayala P Y, Cui Q, Morokuma K, Malick D K, Rabuck A D, Raghavachari K, Malick D K, Rabuck A D, Raghavaboul A G, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, ChenW, Wong M W, Andres J L, Gonzalez C, Head-Gordon M, Replogle E S, Pople J A. 2003 Gaussian 03, RevisionB.03 (Pittsburgh PA: Gaussian Inc.)

  • [1]

    Huang R, Wang D Q, Song J, Ding H L,Wang X, Guo Y Q, Chen K J, Xu J, Li Wei, Ma Z Y 2010 Acta Phys. Sin. 59 5823 (in Chinese) [黄锐, 王旦清, 宋捷, 丁宏林, 王祥, 郭艳青, 陈坤基, 徐骏, 李伟, 马忠元 2010 物理学报 59 5823]

    [2]

    Cristiana D V, Giorgio P, Gianfranco P 2011 J. Phys. Chem. C 115 561

    [3]

    Wan G X, Chen Q H 2008 J. Lanzhou Jiaotong University 27 160 (in Chinese) [万桂新, 陈全海 2008 兰州交通大学学报 27 160]

    [4]

    Chen Q Y, Duan M Y, Zhou H P, Dong C J, Wei Y, Ji H X, Huang J S, Chen W D, Xu M 2008 Chin. J. Lumin. 29 363 (in Chinese) [陈青云, 段满益, 周海平, 董成军, 魏屹, 纪红萱, 黄劲松, 陈卫东, 徐明 2008 发光学报 29 363]

    [5]

    Xu G L, Liu X F, Xia Y Z, Zhang X Z, Liu Y F 2010 Acta Phys. Sin. 59 7756 (in Chinese) [徐国亮, 刘雪峰, 夏要争, 张现周, 刘玉芳 2010 物理学报 59 7756]

    [6]

    Ruan W, Luo W L, Zhang L, Zhu Z H 2008 Acta Phys. Sin. 57 6207 (in Chinese) [阮文, 罗文浪, 张莉, 朱正和 2008 物理学报 57 6207]

    [7]

    Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2011 Chin. Phys. B 20 0131011

    [8]

    Yamada C, Hirota E, Yamamoto S, Saito S 1988 J. Chem. Phys. 88 46

    [9]

    Bredohl H, Dubois I, Houbrechts Y, Singh M 1976 Can. J. Phys. 54 680

    [10]

    Foster S C, Lubic K G, Amana T 1985 J. Chem. Phys. 82 709

    [11]

    Cai Z L, Martin J M L, Francois J P, Gijbels R 1996 Chem. Phys. Lett. 252 398

    [12]

    Yamada C, Hirota E 1985 J. Chem. Phys. 82 2547

    [13]

    Elhanine M, Hanoune B, Guelachvili G, Amiot C 1992 J. Phys. II France 2 931

    [14]

    Ito H, Suzuki K, Kondow T, Kuchitsu K 1993 Chem. Phys. Lett. 208 328

    [15]

    Borin A C 1996 Chem. Phys. Lett. 262 80

    [16]

    Stevens A E, Ferguson H I S 1963 Can. J. Phys. 41 240

    [17]

    Bruna P J, Ohmann H, Peyerimhoff S D 1984 Can. J. Phys. 62 1508

    [18]

    Mo C M, Zhang L D, Xi C Y, Wang T 1993 J. Appl. Phys. 73 5185

    [19]

    Xu G L, Lü WJ, Liu Y F, Zhu Z L, Zhang X Z, Sun J F 2009 Acta Phys. Sin. 58 3058 (in Chinese) [MI??, ??·, 4??, á? ?, üy±, ?71 2009 ?n? 58 3058]

    [20]

    Pei Z W, Chang Y R, Hwang H L 2002 Appl. Phys. Lett. 80 2839

    [21]

    Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Zakrewski V G, Montgomery Jr J A, Stratmann R E, Burant J C, Dapprich S, Millam J M, Daniels A D, Kudin K N, Strain M C, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson G A, Ayala P Y, Cui Q, Morokuma K, Malick D K, Rabuck A D, Raghavachari K, Malick D K, Rabuck A D, Raghavaboul A G, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, ChenW, Wong M W, Andres J L, Gonzalez C, Head-Gordon M, Replogle E S, Pople J A. 2003 Gaussian 03, RevisionB.03 (Pittsburgh PA: Gaussian Inc.)

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  • Received Date:  14 April 2011
  • Accepted Date:  06 May 2011
  • Published Online:  05 February 2012

Electroluminescence properties of SiN molecule under different external electric fields

  • 1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
Fund Project:  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), and the Cultivating Fund of Henan Normal University (Grant No. 2010PL02).

Abstract: In order to find how the external electric field affects the SiN molecule completely, in the present work the density functional B3P86/6-31(g) method is adopted to optimize the ground state structure and the time dependent density functional theory TDDFT/6-31(g) is used to study the absorption spectra, emission spectra, excited energies, oscillator strengths and dipole moments of SiN molecule under different external electric fields. We find that the absorption spectrum, excited energy, oscillator strength and dipole moment of SiN molecule are affected strongly by external electric field. One of the valuable results is that the absorption spectra in violet light and blue wavelength ranges of SiN molecule each have a red shift. The luminescence mechanism of visible light for SiN molecule is also investigated and compared with the experimental data.

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