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为全面分析外电场对分子发光特性的影响, 本文采用密度泛函B3P86方法6-31g(d)基组, 对SiN分子进行了基态结构的优化, 进而使用含时密度泛函方法(time dependent density functional theory, TDDFT), 计算了不同方向及大小的外电场情况下SiN分子的吸收谱、激发能、振子强度、跃迁偶极矩. 通过比较发现外电场对该分子的激发能、吸收谱、跃迁振子强度及跃迁偶极矩影响都比较明显, 说明了电场对SiN分子的激发特性影响比较复杂, 特别是在加场前后分子均有在可见光区波段的吸收谱, 这对研究分子的发光很有意义.同时对该分子所发可见光谱的产生机理进行了分析, 并与已有实验结果进行比较.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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Keywords:
- SiN /
- external electric field /
- excited properties
[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 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 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 57 6207]
[7] Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2011 Chin. Phys. B 20 0131011
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[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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[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 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 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 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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