|
|
|
|
|
|
Optical Excitation Characteristics of ZnO under the Radiation Fields |
YIN Wen-yi1, LIU Yu-zhu1,2*, ZHANG Qi-hang1, LI Bing-sheng3*, QIN Chao-chao4 |
1. Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean, Nanjing University of Information Science & Technology, Nanjing 210044, China
2. Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology (CICAEET), Nanjing 210044, China
3. Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, China
4. College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China |
|
|
Abstract Based on the density functional theory DFT/BVP86 at 6-311++g(d,p) level, the ground states of ZnO molecule under different external electric fields are optimized. The influence of external electric field ranges from 0 to 0.08 a.u. on the geometrical parameters, dipole moment, total energy, energy gap., Infrared spectrum and UV-VIS absorption spectrum intensity are studied. The results show that the change of molecular structure is obvious, and it becomes strongly dependent on the field strength. As the electric field changes from 0 to 0.08 a.u., the bond length of ZnO molecular increases. And the electric dipole moment is proved to be increasing and the total molecular energy is decreasing all the time. The energy gap of EG is found to decrease with the increasing external field. The IR vibration spectrum of ZnO molecule shows an observable red shift. The oscillator strength of UV-Vis absorption spectrum is proved to be repeating the changes of the first increasing and then decreasing. The ultraviolet absorption peak is blue-shifted with the increase of the field intensity.
|
Received: 2017-06-14
Accepted: 2017-11-25
|
|
Corresponding Authors:
LIU Yu-zhu, LI Bing-sheng
E-mail: yuzhu.liu@gmail.com;b.s.li@impcas.ac.cn
|
|
[1] BAO Qi-meng, DONG Wei-xia, GU Xingg-yong, et al(包启蒙, 董伟霞, 顾幸勇, 等). China Ceramics(中国陶瓷),2012, 48(2): 28.
[2] SONG Guo-li, SUN Kai-xia(宋国利, 孙凯霞). Acta Photonica Sinica(光子学报), 2005, 34(4): 590.
[3] YANG Yi-fa, LONG Hua, YANG Guang, et al(杨义发, 龙 华, 杨 光, 等). Acta Phys. Sin.(物理学报), 2009, 58(4): 2785.
[4] WU Ming-ming, ZHANG Yi-jiang, LI Feng-feng, et al(吴明明, 张一江, 李锋锋, 等). China Ceramics(中国陶瓷), 2014, 50(3): 1.
[5] LIU Yu-zhu,LI Xiang-hang, Wang Jun-feng, et al(刘玉柱,李相鸿,王俊峰,等). Spectroscopy and Spectral Analysis(光谱学与光谱分析),2017, 37(3): 679.
[6] Hu S D, Zhang B, Li Z J. Chin. Phys. B, 2009, 18(1): 315.
[7] WU Xue-ke, TANG Yan-lin, FANG Shi-cheng, et al(吴学科, 唐延林, 方世诚, 等). Journal of Atomic and Molecular Physics(原子与分子物理学报), 2016, 33(3): 385.
[8] WU Dong-lan, TU Juan, WAN Hui-jun, et al(伍冬兰, 涂 娟, 万慧军, 等). Journal of Atomic and Molecular Physics(原子与分子物理学报), 2014, 31(2): 197.
[9] LIU Yu-zhu,CHEN Yun-yun,ZHENG Gai-ge,et al(刘玉柱, 陈云云, 郑改革, 等). Acta Phys. Sin.(物理学报), 2016, 65: 053302.
[10] HUANG Duo-hui, WANG Pan-hou, MIN Jun(黄多辉, 王潘侯, 闵 军). Acta Phys. Sin.(物理学报), 2009, 58: 3052.
[11] JIANG Ming, GOU Fu-jun, YAN An-ying, et al(姜 明, 苟富均, 闫安英, 等). Acta Phys. Sin.(物理学报), 2010, 59(11): 7743.
[12] XU Guo-liang, Lü Wen-jing, LIU Yu-fang, et al(徐国亮, 吕文静, 刘玉芳, 等). Acta Phys. Sin.(物理学报), 2009, 58(5): 3058.
[13] AN Yue-hua, XIONG Bi-tao, XING Yun, et al(安跃华, 熊必涛, 邢 云, 等). Acta Phys. Sin.(物理学报), 2013, 62(7): 1.
[14] Frish M J, Trucks G W, Schlegel H B, et al. Gaussian 09, Revision C.01. Walling Ford: Gaussian Inc, 2010.
[15] Jain A, Kumar V, Kawazoe Y. Comp. Mater. Sci., 2006, 36: 258. |
[1] |
SONG Chao1, 2, DING Ling1, 2, FAN Wen-hui1*. Study on Terahertz and Infrared Characteristic Absorption Spectra of Solid-State Fructose[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2700-2705. |
[2] |
SHEN Da-wa1, ZHENG Fei2, WU Na1, 3, ZHANG Yi-chi1, WANG Zhi-liang1. Trend Analysis of Raman Application in Cultural Relics and Archaeological Research[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2657-2664. |
[3] |
WANG Qiang1, LI Xin-yi1*, CHANG Tian-ying2, 3, HU Qiu-ping1, BAI Jin-peng4. Terahertz Time-Domain Spectroscopic Study of Aircraft Composite and Matrix Resins[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2706-2712. |
[4] |
CAO Can1, 2, ZHANG Zhao-hui1, 2*, ZHAO Xiao-yan1, 2, ZHANG Han2, 3, ZHANG Tian-yao1, 2, YU Yang1, 2. Review of Terahertz Time Domain and Frequency Domain Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2688-2699. |
[5] |
CAO Bing-hua1, WANG Wei*, FAN Meng-bao2, WEI Zhong-liang3. Wavelength Selective Terahertz Time-Domain Spectroscopy for Paper Thickness Measurement[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2720-2724. |
[6] |
ZHU Wen-jing1,2, LI Lin1,2, LI Mei-qing1,2, LIU Ji-zhan1,2, WEI Xin-hua1,2. Rapid Detection of Tomato Mosaic Disease in Incubation Period by Infrared Thermal Imaging and Near Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2757-2762. |
[7] |
LIU Yan-de, YE Ling-yu, TANG Tian-yi, OUYANG Ai-guo, SUN Xu-dong, ZHANG Yu. Determination of Performance of Different Concentration Ethanol Diesel Oil Based on Mid Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2741-2748. |
[8] |
SHAO Tian, LUO Ze-min, CHEN Tao, Andy Hsitien Shen*. The Micro Mid-Infrared Spectral Study on Quench of Natural and Synthetic Ametrine[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2749-2756. |
[9] |
WANG Yu-tian, WANG Jun-zhu*, SHANG Feng-kai, BIAN Xu. Method for Detecting Pesticide Content of Carbofuran by Fluorescence Spectrometry[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2843-2846. |
[10] |
WANG Chang-hui1, LIANG Mei1*, LIANG Lei2, SUN Xiao-gang3. A Wide-Range Multi-Spectral Pyrometer for True Temperature Measurement of Solid Rocket Engine Plume[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2860-2865. |
[11] |
YU Qiang1, CHEN You-peng1,2*, GUO Jin-song1,2. Screening of Antibiotic-Resistant Bacteria in Activated Sludge and Study of Their Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2788-2793. |
[12] |
OUYANG Shun-li1, ZHANG Ming-zhe1, HU Qing-cheng1, WEI Hai-yan1, WU Nan-nan2*. Hydrogen Bonding Effect on the Surface Tension and Viscosity of DMSO Aqueous Solutions Studied by Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2778-2781. |
[13] |
HUANG Lin-sheng, WANG Fang, WENG Shi-zhuang*, PAN Fang-fang, LIANG Dong. Surface-Enhanced Raman Spectroscopy for Rapid and Accurate Detection of Fenitrothion Residue in Maize[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2782-2787. |
[14] |
FANG Xiao-qian, PENG Yan-kun, WANG Wen-xiu, ZHENG Xiao-chun, LI Yong-yu*, BU Xiao-pu. Rapid and Simultaneous Detection of Sodium Benzoate and Potassium Sorbate in Cocktail Based on Surface-Enhanced Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2794-2799. |
[15] |
LI Yan, PENG Yan-kun*, ZHAI Chen. A Raman Spectrum Detection Method for Quality of Cucumber Covered PE Plastic Wrap[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(09): 2800-2805. |
|
|
|
|