Interface induced band gap reduction and electron transfer in semiconducting carbon nanotube
Interface induced band gap reduction and electron transfer in semiconducting carbon nanotube
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DOI：
10.1063/1.3310018
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发表时间：
2010-02
影响因子：
4
通讯作者：
M. Z. Hossain
中科院分区：
文献类型：
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作者：
M. Z. Hossain
对碳纳米管- sio2界面的从头算研究表明，碳纳米管在o端表面与si端表面结合的能量偏好有很大不同。此外，界面处的化学反应性导致电子从纳米管转移到介质衬底，并扭曲了纳米管中电子的均匀分布。当纳米管接近表面时，这种相互作用也会导致其带隙的大幅减小。
Ab initio study of a carbon nanotube-SiO2 interface reveals that the energetic preference for the nanotube to bind on particular sites on the O-terminated surface differs substantially from that on the Si-terminated surface. Besides, the chemical reactivity at the interface leads to electron-transfer from the nanotube to the dielectric substrate, and distorts the nanotube’s homogeneous distribution of electrons. The interaction also initiates substantial reduction in the band gap of the nanotube, as it approaches the surface.