Optical Absorption Spectra of Charge-Doped Single-Walled Carbon Nanotubes from First-Principles Calculations
Optical Absorption Spectra of Charge-Doped Single-Walled Carbon Nanotubes from First-Principles Calculations
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第一性原理计算的电荷掺杂单壁碳纳米管的光学吸收光谱
DOI：
10.1021/jp811392z
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发表时间：
2009-03
影响因子：
3.7
通讯作者：
Qin, Rui
中科院分区：
文献类型：
--
作者：
Lu, Jing;Luo, Guangfu;Wang, Lu;Zheng, Jiaxin;Mei, Wai-Ning;Gao, Zhengxiang;Li, Hong;Lai, Lin;Zhou, Jing;Qin, Rui
利用密度泛函理论计算了电荷掺杂下单壁碳纳米管的光吸收光谱响应。我们发现光谱响应通常可以分为两类：一类与石墨烯区域折叠和刚性带模型获得的光谱响应相似，而另一类则偏离预期并显示出一些特殊特征。我们的分析表明，掺杂类型和曲率效应起着主要作用。最后，我们认为目前的结果可能会在更复杂的方法和其他类似的纳米管中占上风。
We calculated the optical absorption spectrum response of single-walled carbon nanotubes under charge doping by using density functional theory. We find that the spectrum responses can be generally divided into two categories: one is similar to those obtained from the graphene zone-folding and rigid-band model, while the other deviates from the expectation and shows several special features. Our analysis reveals that the doping type and curvature effects play the primary role. Finally, we argue that the present results will probably prevail in more elaborate methods and other similar nanotubes.