Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Electric field effects on the excited properties of Si2N2 molecule with special configuration:a density-functional study

Xu Guo-Liang Zhang Lin Lu Zhan-Sheng Liu Pei Liu Yu-Fang

Electric field effects on the excited properties of Si2N2 molecule with special configuration:a density-functional study

Xu Guo-Liang, Zhang Lin, Lu Zhan-Sheng, Liu Pei, Liu Yu-Fang
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

  • In order to understand in depth the electroluminescence mechanism, the influences of the external electric field on the geometric and electronic structure in ground state, the molecular vibrational spectra of Si2N2 molecule with Cs special symmetry are studied by density functional theory with B3LYP exchange-correlation prescription at the aug-cc-pVTZ basis set level. Following each optimization, the vibrational frequencies are calculated and all optimized structures are stable. The results show that the molecular vibrational Stark effect, i.e., red-shift for the low-frequency modes and blue-shift for the high-frequency modes are observed with the increase of the applied field strength. The energies of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the energy gap between HOMO and LUMO of Si2N2 molecule diminish with the increase of external field. A time-dependent density functional theory is used to investigate the excited properties of Si2N2 (Cs) molecule. The calculated absorption spectra of Si2N2 molecule with Cs symmetry are in agreement with the experiment values. The analysis reveals that the absorption spectrum wavelength increases in the visible region with a concomitant increase in the electronic transition oscillator strengths in the course of the increase of the external electric field strength. The results reveal that the excited properties of Si2N2 molecule can be easily tuned by the external electric field, which indicates that the silicon nitride is an interesting optoelectronic functional material. These investigations on the various properties of Si2N2 molecule with Cs symmetry under an external electric field are useful to understand the electroluminescence mechanism for silicon nitride used in molecular electronics.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11274095), the Basic and Advanced Technology Research Program of Henan Province, China (Grant No. 122300410109), the Basic Research Program of Education Bureau of Henan Province, China (Grant No. 13A140550), the Cultivating Foundation for National Level Program of Henan Normal University, China (Grant No. 2010PL02), and the Science and Technology Innovation Team Support Program of Institution of Higher Education of Henan Province, China (Grant No. 13IRTSTHN016).
    [1]

    Alonso J C, Pulgarín F A, Monroy B M, Benami A, Bizarro M, Ortiz A 2010 Thin Solid Films 518 3891

    [2]

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

    [3]

    Xu Y N, Ching W Y 1995 Phys. Rev. B 51 17379

    [4]

    Dong L J, Liu Y Z, Chen D P, Wang X B 2005 Chin. J. Lumin. 26 380 (in Chinese) [董立军, 刘渝珍, 陈大鹏, 王小波 2005 发光学报 26 380]

    [5]

    Li D S, Huang J H, Yang D R 2009 Physica E 41 920

    [6]

    Li D S, Wang F, Yang D R 2013 Nanoscale 5 3435

    [7]

    Huang R, Dong H P, Wang D Q, Chen K J, Ding H L, Xu J, Li W, Ma Z Y 2009 Acta Phys. Sin. 58 2072 (in Chinese) [黄锐, 董恒平, 王旦清, 陈坤基, 丁宏林, 徐骏, 李伟, 马忠元 2009 物理学报 58 2072]

    [8]

    Lin J, Yang P Z, Hua Q L 2013 Acta Opt. Sin. 33 0231003 (in Chinese) [林娟, 杨培志, 化麒麟 2013 光学学报 33 0231003]

    [9]

    Wang Y, Shen D Z, Zhang J Y, Liu Y C, Zhang Z Z, L Y M, Fan X W 2005 Chin. J. Liq. Cryst. Displays 20 18 (in Chinese) [王颖, 申德振, 张吉英, 刘益春, 张振中, 吕有明, 范希武 2005 液晶与显示 20 18]

    [10]

    Xie Z F, Shan W G, Wu X S, Zhang F M 2012 Chin. J. Lumin. 33 780 (in Chinese)[谢正芳, 单文光, 吴小山, 张凤鸣 2012 发光学报 33 780]

    [11]

    Zeng Y H, Guo H Q, Wang Q M 2007 Semicond. Optoelectron. 28 209 (in Chinese)[曾友华, 郭亨群, 王启明 2007 半导体光电 28 209]

    [12]

    Matsuoka M, Isotani S, Sucasaire W, Zambom L S, Ogata K 2010 Surf. Coat. Technol. 204 2923

    [13]

    Liao W G, Zeng X B, Wen G Z, Cao C C, Ma K P, Zheng Y J 2013 Acta Phys. Sin. 62 126801 (in Chinese) [廖武刚, 曾祥斌, 文国知, 曹陈晨, 马昆鹏, 郑雅娟 2013 物理学报 62 126801]

    [14]

    Li E L, Ma H, Ma D M, Wang X W, Liu M C, Yuan Y X, Wang X 2008 Acta Photon. Sin. 37 2024 (in Chinese) [李恩玲, 马红, 马德明, 王雪文, 刘满仓, 苑永霞, 王雪 2008 光子学报 37 2024]

    [15]

    Xu G L, Xie H X, Yuan W, Zhang X Z, Liu Y F 2012 Chin. Phys. B 21 53101

    [16]

    Ye J Z, Li B X 2010 Physica B 405 1461

    [17]

    Ornellas F R, Iwata S 1996 J. Phys. Chem. 100 10919

    [18]

    Jackson K, Jungnickel G, Frauenheim T 1998 Chem. Phys. Lett. 292 235

    [19]

    Goldberg N, Iraqi M, Schwarz H, Boldyrev A, Simons J 1994 J. Chem. Phys. 101 2871

    [20]

    Ornellas F R, Iwata S 1996 J. Phys. Chem. 100 16155

    [21]

    Jungnickel G, Frauenheim T, Jackson K A 2000 J. Chem. Phys. 112 1295

    [22]

    Wu D L, Tan B, Wan H J, Zhang X Q, Xie A D 2013 Chin. Phys. B 22 123101

    [23]

    Ling Z G, Tang Y L, Li T, Li Y P, Wei X N 2013 Acta Phys. Sin. 62 223102 (in Chinese) [凌智钢, 唐延林, 李涛, 李玉鹏, 魏晓楠 2013 物理学报 62 223102]

    [24]

    Becke A D 1993 J. Chem. Phys. 98 5648

    [25]

    Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785

    [26]

    Burke K, Werschnik J, Gross E K U 2005 J. Chem. Phys. 123 62206

    [27]

    Chiba M, Tsuneda T, Hirao K 2006 J. Chem. Phys. 124 144106

    [28]

    Han L Z, Wang Z, Hua Y J, Ren A M, Liu Y L, Liu P J 2012 Acta Chim. Sin. 70 579 (in Chinese) [韩立志, 王卓, 华英杰, 任爱民, 刘艳玲, 刘朋军 2012 化学学报 70 579]

    [29]

    Lin J, Yang P Z, Hua Q L 2012 Chin. J. Lumin. 33 596 (in Chinese) [林娟, 杨培志, 化麒麟 2012 发光学报 33 596]

  • [1]

    Alonso J C, Pulgarín F A, Monroy B M, Benami A, Bizarro M, Ortiz A 2010 Thin Solid Films 518 3891

    [2]

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

    [3]

    Xu Y N, Ching W Y 1995 Phys. Rev. B 51 17379

    [4]

    Dong L J, Liu Y Z, Chen D P, Wang X B 2005 Chin. J. Lumin. 26 380 (in Chinese) [董立军, 刘渝珍, 陈大鹏, 王小波 2005 发光学报 26 380]

    [5]

    Li D S, Huang J H, Yang D R 2009 Physica E 41 920

    [6]

    Li D S, Wang F, Yang D R 2013 Nanoscale 5 3435

    [7]

    Huang R, Dong H P, Wang D Q, Chen K J, Ding H L, Xu J, Li W, Ma Z Y 2009 Acta Phys. Sin. 58 2072 (in Chinese) [黄锐, 董恒平, 王旦清, 陈坤基, 丁宏林, 徐骏, 李伟, 马忠元 2009 物理学报 58 2072]

    [8]

    Lin J, Yang P Z, Hua Q L 2013 Acta Opt. Sin. 33 0231003 (in Chinese) [林娟, 杨培志, 化麒麟 2013 光学学报 33 0231003]

    [9]

    Wang Y, Shen D Z, Zhang J Y, Liu Y C, Zhang Z Z, L Y M, Fan X W 2005 Chin. J. Liq. Cryst. Displays 20 18 (in Chinese) [王颖, 申德振, 张吉英, 刘益春, 张振中, 吕有明, 范希武 2005 液晶与显示 20 18]

    [10]

    Xie Z F, Shan W G, Wu X S, Zhang F M 2012 Chin. J. Lumin. 33 780 (in Chinese)[谢正芳, 单文光, 吴小山, 张凤鸣 2012 发光学报 33 780]

    [11]

    Zeng Y H, Guo H Q, Wang Q M 2007 Semicond. Optoelectron. 28 209 (in Chinese)[曾友华, 郭亨群, 王启明 2007 半导体光电 28 209]

    [12]

    Matsuoka M, Isotani S, Sucasaire W, Zambom L S, Ogata K 2010 Surf. Coat. Technol. 204 2923

    [13]

    Liao W G, Zeng X B, Wen G Z, Cao C C, Ma K P, Zheng Y J 2013 Acta Phys. Sin. 62 126801 (in Chinese) [廖武刚, 曾祥斌, 文国知, 曹陈晨, 马昆鹏, 郑雅娟 2013 物理学报 62 126801]

    [14]

    Li E L, Ma H, Ma D M, Wang X W, Liu M C, Yuan Y X, Wang X 2008 Acta Photon. Sin. 37 2024 (in Chinese) [李恩玲, 马红, 马德明, 王雪文, 刘满仓, 苑永霞, 王雪 2008 光子学报 37 2024]

    [15]

    Xu G L, Xie H X, Yuan W, Zhang X Z, Liu Y F 2012 Chin. Phys. B 21 53101

    [16]

    Ye J Z, Li B X 2010 Physica B 405 1461

    [17]

    Ornellas F R, Iwata S 1996 J. Phys. Chem. 100 10919

    [18]

    Jackson K, Jungnickel G, Frauenheim T 1998 Chem. Phys. Lett. 292 235

    [19]

    Goldberg N, Iraqi M, Schwarz H, Boldyrev A, Simons J 1994 J. Chem. Phys. 101 2871

    [20]

    Ornellas F R, Iwata S 1996 J. Phys. Chem. 100 16155

    [21]

    Jungnickel G, Frauenheim T, Jackson K A 2000 J. Chem. Phys. 112 1295

    [22]

    Wu D L, Tan B, Wan H J, Zhang X Q, Xie A D 2013 Chin. Phys. B 22 123101

    [23]

    Ling Z G, Tang Y L, Li T, Li Y P, Wei X N 2013 Acta Phys. Sin. 62 223102 (in Chinese) [凌智钢, 唐延林, 李涛, 李玉鹏, 魏晓楠 2013 物理学报 62 223102]

    [24]

    Becke A D 1993 J. Chem. Phys. 98 5648

    [25]

    Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785

    [26]

    Burke K, Werschnik J, Gross E K U 2005 J. Chem. Phys. 123 62206

    [27]

    Chiba M, Tsuneda T, Hirao K 2006 J. Chem. Phys. 124 144106

    [28]

    Han L Z, Wang Z, Hua Y J, Ren A M, Liu Y L, Liu P J 2012 Acta Chim. Sin. 70 579 (in Chinese) [韩立志, 王卓, 华英杰, 任爱民, 刘艳玲, 刘朋军 2012 化学学报 70 579]

    [29]

    Lin J, Yang P Z, Hua Q L 2012 Chin. J. Lumin. 33 596 (in Chinese) [林娟, 杨培志, 化麒麟 2012 发光学报 33 596]

  • [1] Xu Guo-Liang, Liu Xue-Feng, Xia Yao-Zheng, Zhang Xian-Zhou, Liu Yu-Fang. Excitation of Si2O molecule under external electric field. Acta Physica Sinica, 2010, 59(11): 7756-7761. doi: 10.7498/aps.59.7756
    [2] Li Shi-Xiong, Wu Yong-Gang, Linghu Rong-Feng, Sun Guang-Yu, Zhang Zheng-Ping, Qin Shui-Jie. Ground state properties and excitation properties of ZnSe under different external electric fields. Acta Physica Sinica, 2015, 64(4): 043101. doi: 10.7498/aps.64.043101
    [3] Li Shi-Xiong, Chen De-Liang, Zhang Zheng-Ping, Long Zheng-Wen, Qin Shui-Jie. Study on the ground state properties and excitation properties of C18 under different external electric fields. Acta Physica Sinica, 2020, 69(10): 103101. doi: 10.7498/aps.69.20200268
    [4] Xu Guo-Liang, Xie Hui-Xiang, Yuan Wei, Zhang Xian-Zhou, Liu Yu-Fang. Electroluminescence properties of SiN molecule under different external electric fields. Acta Physica Sinica, 2012, 61(4): 043104. doi: 10.7498/aps.61.043104
    [5] Wang Fan-Hou, Huang Duo-Hui, Yang Jun-Sheng. The ground state properties and excitation properties for the SnSe molecule under different external electric fields. Acta Physica Sinica, 2013, 62(7): 073102. doi: 10.7498/aps.62.073102
    [6] Xu Guo-Liang, Yuan Wei, Geng Zhen-Duo, Liu Pei, Zhang Lin, Zhang Xian-Zhou, Liu Yu-Fang. Effects of external electric field on the excitation properties of anthracene molecule. Acta Physica Sinica, 2013, 62(7): 073104. doi: 10.7498/aps.62.073104
    [7] Feng Qiu-Ju, Li Fang, Li Tong-Tong, Li Yun-Zheng, Shi Bo, Li Meng-Ke, Liang Hong-Wei. Growth and characterization of grid-like β-Ga2O3 nanowires by electric field assisted chemical vapor deposition method. Acta Physica Sinica, 2018, 67(21): 218101. doi: 10.7498/aps.67.20180805
    [8] Huang Duo-Hui, Wang Fan-Hou, Wan Ming-Jie, Jiang Gang. SnS molecular structure and properties under external electric field. Acta Physica Sinica, 2013, 62(1): 013104. doi: 10.7498/aps.62.013104
    [9] Ling Zhi-Gang, Tang Yan-Lin, Li Tao, Li Yu-Peng, Wei Xiao-Nan. Molecular structure and electronic spectrum of 2, 2, 5, 5-tetrachlorobiphenyl under the extenal electric field. Acta Physica Sinica, 2013, 62(22): 223102. doi: 10.7498/aps.62.223102
    [10] Ling Zhi-Gang, Tang Yan-Lin, Li Tao, Li Yu-Peng, Wei Xiao-Nan. Molecular structure and properties of zirconiumdioxide under the external electric field. Acta Physica Sinica, 2014, 63(2): 023102. doi: 10.7498/aps.63.023102
    [11] Zhu Zheng-He, Wang Fan-Hou, Min Jun, Huang Duo-Hui. Study on structure characteristics of MgO molecule under external electric field. Acta Physica Sinica, 2009, 58(5): 3052-3057. doi: 10.7498/aps.58.3052
    [12] Huang Duo-Hui, Wang Fan-Hou, Cheng Xiao-Hong, Wan Ming-Jie, Jiang Gang. The study of structure characteristics of GeTe and GeSe molecules under the external electric field. Acta Physica Sinica, 2011, 60(12): 123101. doi: 10.7498/aps.60.123101
    [13] An Yue-Hua, Xiong Bi-Tao, Xing Yun, Shen Jing-Xiang, Li Pei-Gang, Zhu Zhi-Yan, Tang Wei-Hua. Structural properties of ZnO molecules under an external electric field. Acta Physica Sinica, 2013, 62(7): 073103. doi: 10.7498/aps.62.073103
    [14] Wu Yong-Gang, Li Shi-Xiong, Hao Jin-Xin, Xu Mei, Sun Guang-Yu, Linghu Rong-Feng. Properties of ground state and spectrum of CdSe in different external electric fields. Acta Physica Sinica, 2015, 64(15): 153102. doi: 10.7498/aps.64.153102
    [15] Xu Mei, Linghu Rong-Feng, Zhi Qi-Jun, Yang Xiang-Dong, Wu Wei-Wei. Properties of free radical BeH in external electric field. Acta Physica Sinica, 2016, 65(16): 163102. doi: 10.7498/aps.65.163102
    [16] Cao Xin-Wei, Ren Yang, Liu Hui, Li Shu-Li. Molecular structure and excited states for BN under strong electric field. Acta Physica Sinica, 2014, 63(4): 043101. doi: 10.7498/aps.63.043101
    [17] Xu Guo-Liang, Xia Yao-Zheng, Liu Xue-Feng, Zhang Xian-Zhou, Liu Yu-Fang. Effect of external electric field excitation on titanium monoxide. Acta Physica Sinica, 2010, 59(11): 7762-7768. doi: 10.7498/aps.59.7762
    [18] Zhou Ye-Hong, Cai Shao-Hong. The excited states structure for chloroethylene under the external electric field. Acta Physica Sinica, 2010, 59(11): 7749-7755. doi: 10.7498/aps.59.7749
    [19] Du Jian-Bin, Feng Zhi-Fang, Zhang Qian, Han Li-Jun, Tang Yan-Lin, Li Qi-Feng. Molecular structure and electronic spectrum of MoS2under external electric field. Acta Physica Sinica, 2019, 68(17): 173101. doi: 10.7498/aps.68.20190781
    [20] Yang Tao, Liu Dai-Jun, Chen Jian-Jun. Molecular structure and properties of sulfur dioxide under the external electric field. Acta Physica Sinica, 2016, 65(5): 053101. doi: 10.7498/aps.65.053101
  • Citation:
Metrics
  • Abstract views:  965
  • PDF Downloads:  385
  • Cited By: 0
Publishing process
  • Received Date:  06 December 2013
  • Accepted Date:  19 January 2014
  • Published Online:  05 May 2014

Electric field effects on the excited properties of Si2N2 molecule with special configuration:a density-functional study

  • 1. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 11274095), the Basic and Advanced Technology Research Program of Henan Province, China (Grant No. 122300410109), the Basic Research Program of Education Bureau of Henan Province, China (Grant No. 13A140550), the Cultivating Foundation for National Level Program of Henan Normal University, China (Grant No. 2010PL02), and the Science and Technology Innovation Team Support Program of Institution of Higher Education of Henan Province, China (Grant No. 13IRTSTHN016).

Abstract: In order to understand in depth the electroluminescence mechanism, the influences of the external electric field on the geometric and electronic structure in ground state, the molecular vibrational spectra of Si2N2 molecule with Cs special symmetry are studied by density functional theory with B3LYP exchange-correlation prescription at the aug-cc-pVTZ basis set level. Following each optimization, the vibrational frequencies are calculated and all optimized structures are stable. The results show that the molecular vibrational Stark effect, i.e., red-shift for the low-frequency modes and blue-shift for the high-frequency modes are observed with the increase of the applied field strength. The energies of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the energy gap between HOMO and LUMO of Si2N2 molecule diminish with the increase of external field. A time-dependent density functional theory is used to investigate the excited properties of Si2N2 (Cs) molecule. The calculated absorption spectra of Si2N2 molecule with Cs symmetry are in agreement with the experiment values. The analysis reveals that the absorption spectrum wavelength increases in the visible region with a concomitant increase in the electronic transition oscillator strengths in the course of the increase of the external electric field strength. The results reveal that the excited properties of Si2N2 molecule can be easily tuned by the external electric field, which indicates that the silicon nitride is an interesting optoelectronic functional material. These investigations on the various properties of Si2N2 molecule with Cs symmetry under an external electric field are useful to understand the electroluminescence mechanism for silicon nitride used in molecular electronics.

Reference (29)

Catalog

    /

    返回文章
    返回