Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube

	Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube
	Zhou ZJ ; Li XP ; Huang XR ; Wu ZJ ; Li ZR
刊名	chemical journal of chinese universities-chinese
	2013
卷号	34 期号:9 页码:2152-2157
关键词	STATIC 1ST HYPERPOLARIZABILITY DENSITY-FUNCTIONAL THEORY GRAPHENE NANORIBBON ATOMIC-NUMBER DIPOLE-MOMENT ALKALI-METAL SYSTEMS LI DEPENDENCE MOLECULES
ISSN号	0251-0790
通讯作者	huang xr
中文摘要	the development and application of second-order nonlinear optics (nlo) materials are always blocked by the nonlinearity-transparency trade-off. improving this problem has become one of the most important researches in this field. in this paper, based on boron nitrogen nanotubes(bnnts), the structures and nonlinear optical properties of lithiation boron nitrogen nanotubes li-n-(n, 0, l) bnnts (n = 6 and 8, l=2-4) were studied in theory. the results show that there are strong charge transfers occurring from li atoms to boron nitrogen nanotubes, and the natural bond orbital (nbo) charges of li atoms in li-n-(n, 0, l) bnnts are 0. 769-0. 827 e, which is very close to +1, indicating that the multilithium salts of li-n-(n, 0, l) bnnts are formed. and we found that with the increasing of the length and the width of tubes, first hyperpolarizabilities regularly increase. what is more important is that the uv-vis adsorptions for li-n-(n, 0, l) bnnts are mainly near 270-290 nm. when increasing the length of tubes, li-n-(n, 0, l) bnnts have a small blue-shift, improving the nonlinearity-transparency trade-off. besides, li-n-(n, 0, l) bnnts also have large vertical ionization potentials(vips =5.85-6.00 ev), exhibiting higher stabilities. and thus li-n-(n, 0, l) bnnts may be promising candidate for high-performance nonlinear optical materials.
收录类别	SCI收录期刊论文
语种	中文
WOS记录号	WOS:000328926400022
公开日期	2014-04-15
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/49634]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Zhou ZJ,Li XP,Huang XR,et al. Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube[J]. chemical journal of chinese universities-chinese,2013,34(9):2152-2157.
APA	Zhou ZJ,Li XP,Huang XR,Wu ZJ,&Li ZR.(2013).Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube.chemical journal of chinese universities-chinese,34(9),2152-2157.
MLA	Zhou ZJ,et al."Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube".chemical journal of chinese universities-chinese 34.9(2013):2152-2157.