Theoretical calculation for the ultraviolet optical properties of single-walled carbon nanotubes
Theoretical calculation for the ultraviolet optical properties of single-walled carbon nanotubes
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DOI：
10.1103/physrevb.79.233406
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发表时间：
2009-06-01
影响因子：
3.7
通讯作者：
Okada, Susumu
中科院分区：
文献类型：
--
作者：
Takagi, Yoshiteru;Okada, Susumu
基于密度泛函理论中的局部密度近似和广义紧结合近似，对碳纳米管的紫外光学性质进行了理论研究。我们的计算表明，紫外区的吸收光谱不仅与纳米管直径密切相关，而且与手性指数密切相关。在指数均匀的锯齿形纳米管中，紫外吸收光谱出现了特殊的特征。与之形成鲜明对比的是，这些特征在奇指数之字形纳米管的光谱中不存在。这些光谱特征是石墨烯六方布里渊带M点附近带间跃迁的特征。
We present a theoretical study of the ultraviolet (UV) optical properties of carbon nanotubes based on the local-density approximation in density functional theory and the generalized tight-binding approximation. Our calculations indicate that the absorption spectrum in the UV region depends strongly not only on nanotube diameter but also on chiral index. In zigzag nanotubes with even indices, peculiar features in the UV absorption spectrum emerge. In sharp contrast, these features are absent from the spectrum of zigzag nanotubes with odd indices. These spectral features are characteristic of interband transitions near the M point of the hexagonal Brillouin zone of graphene.