Molecular Structure and Spectrum of GaN under the Radiation Fields

doi:10.3964/j.issn.1000-0593(2018)01-0021-05

CORC > 近代物理研究所 > 中国科学院近代物理研究所 > 先进核能材料研究室（ADS）

	Molecular Structure and Spectrum of GaN under the Radiation Fields
	Lin Hua 2; Li Bing-sheng4 ; Qin Chao-chao 1; Yin Wen-yi 2; Liu Yu-zhu 2,3
刊名	SPECTROSCOPY AND SPECTRAL ANALYSIS
	2018
卷号	38 期号:1 页码:21-25
关键词	Gallium nitride Radiation field Spectrum Density function theory
ISSN号	1000-0593
DOI	10.3964/j.issn.1000-0593(2018)01-0021-05
英文摘要	Based on the density functional theory DFT/B3LYP at 6-311+ + g(d, p) level, the ground states of GaN molecule under different external electric fields were optimized. The influence of external electric field ranging from 0 to 0. 025 a. u. on the geometrical parameters, dipole moment, total energy, energy gap, Infrared spectrum, Raman spectrum and UV-VIS absorption spectrum intensity were studied. The results showed that the changes of molecular structure were strongly dependent on the applied electric field. As the electric field changed from 0 to 0. 025 a.u., the bond length of GaN molecular decreased, while the electric dipole moment was proved to be decreasing and the total molecular energy increased all the time. The energy gap of Eg was found to decrease with the increasing external field. The IR vibration spectrum of GaN molecule showed an observable blue shift and the Raman vibration spectrum appears blue shift phenomenon too. The oscillator strength of UV-VIS absorption spectrum was proved to be repeating the changes of the first decreasing and then increased. The ultraviolet absorption peak was red shifted with the increase of the field intensity.
WOS关键词	EXTERNAL ELECTRIC-FIELD
WOS研究方向	Spectroscopy
语种	英语
出版者	OFFICE SPECTROSCOPY & SPECTRAL ANALYSIS
WOS记录号	WOS:000423649200004
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/47267]
专题	近代物理研究所_先进核能材料研究室（ADS）
通讯作者	Li Bing-sheng; Liu Yu-zhu
作者单位	1.Henan Normal Univ, Dept Phys, Xinxiang 453007, Peoples R China 2.Nanjing Univ Informat Sci & Technol, Sch Phys & Optoelect Engn, Nanjing 210044, Jiangsu, Peoples R China 3.Jiangsu Collaborat Innovat Ctr Atmospher Environm, Nanjing 210044, Jiangsu, Peoples R China 4.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Lin Hua,Li Bing-sheng,Qin Chao-chao,et al. Molecular Structure and Spectrum of GaN under the Radiation Fields[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS,2018,38(1):21-25.
APA	Lin Hua,Li Bing-sheng,Qin Chao-chao,Yin Wen-yi,&Liu Yu-zhu.(2018).Molecular Structure and Spectrum of GaN under the Radiation Fields.SPECTROSCOPY AND SPECTRAL ANALYSIS,38(1),21-25.
MLA	Lin Hua,et al."Molecular Structure and Spectrum of GaN under the Radiation Fields".SPECTROSCOPY AND SPECTRAL ANALYSIS 38.1(2018):21-25.