Influence of nitrogen doping on the radial breathing mode in carbon nanotubes

被引：17

作者：

Gerber, Iann C. ^{[1
]}

Puech, Pascal ^{[2
]}

Gannouni, Anis ^{[1
]}

Bacsa, Wolfgang ^{[2
]}

机构：

[1] Univ Toulouse, LPCNO, CNRS, INSA,UPS, F-31077 Toulouse, France

[2] Univ Toulouse, CEMES, CNRS, UPS, F-31055 Toulouse, France

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 07期

关键词：

band structure; carbon nanotubes; density functional theory; doping; nitrogen; phonons; Raman spectra; semiconductor nanotubes; vacancies (crystal); TOTAL-ENERGY CALCULATIONS; AB-INITIO; DEFECTS; SPECTRA; STATES;

D O I：

10.1103/PhysRevB.79.075423

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The influence of nitrogen doping in semiconducting carbon nanotubes is investigated by first-principles calculations considering a wide variety of substitution sites and concentrations. The frequency of the radial breathing mode of a (8,0) nanotube is calculated using density-functional theory and frozen-phonon approximation for different doping concentrations, substitution sites, and vacancies. The results are compared to a one-dimensional first-neighbor spring constant model using experimental parameters. We estimate the effect of doping in Raman spectra by examining the electronic band structure of doped carbon nanotubes.

引用

页数：8

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