Tuning the First Hyperpolarizabilities of Boron Nitride Nanotubes

被引：16
作者：
Gu, Jia [1 ]
Le, Yuan-Qi [1 ]
Hu, Yang-Yang [1 ]
Li, Wei-Qi [2 ]
Tian, Wei Quan [1 ]
机构：
[1] Harbin Inst Technol, Acad Fundamental & Interdisciplinary Sci, Inst Theoret & Simulat Chem, State Key Lab Urban Water Resource & Environm, Harbin 150080, Peoples R China
[2] Harbin Inst Technol, Dept Phys, Harbin 150001, Peoples R China
来源：
ACS PHOTONICS | 2014年 / 1卷 / 10期
关键词：
carbon-substituted boron nitride nanotubes; first hyperpolarizability; frequency dispersion; charge transfer based electronic excitation; NONLINEAR-OPTICAL PROPERTIES; SINGLE-WALLED NANOTUBES; CARBON NANOTUBES; AB-INITIO; ELECTRONIC-STRUCTURES; BASIS-SETS; STABILITY; STATES;
D O I：
10.1021/ph500059c
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
Various carbon-substituted boron nitride (8,0) and (4,4) nanotubes are designed for application as nonlinear optical materials. The structure and first (static and frequency-dependent) hyperpolarizabilities of these boron nitride nanotubes are predicted. The substitution of carbon in the boron nitride nanotube clip significantly enhances the first hyperpolarizabilities by up to several orders of magnitude. The doping pattern of the carbon circle and pi electron conjugation are crucial in determining the large first hyperpolarizabilities of these nanotubes.
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收藏
页码：928 / 935
页数：8
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