氮掺杂(10,0)单壁碳纳米管的电子结构

利用密度泛函第一原理研究不同氮掺杂方式(10,0)单壁碳纳米管的电子结构. 当氮原子取代碳纳米管中的碳原子时, (10,0)单壁碳纳米管转变为n型半导体. 当氮原子吸附在碳纳米管表面时, (10,0)单壁碳纳米管转变为p型半导体, 同时与吸附氮原子相连碳原子的p轨道上的小部分电子被激发至d轨道上. 

Electronic Structures of Nitrogen-doped (10,0) Single-walled Carbon Nanotubes

Calculations have been made for the electronic structures of (10,0) single-walled carbon nanotube containing nitrogen impurity atoms by means of abinitiodensity functional theory. When carbon atom of carbonnanotube is substituted by nitrogen atom, the carbon nanotube will be turned into n-type semiconductor. However, when nitrogen atom is absorbed on the outer surface of the carbon nanotube, it will be transformed into p-type semiconductor. And a portion of electrons inp orbital at the carbon atom adjacent to nitrogen is excited into d orbital. 