【摘要】 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.更多还原

【Abstract】 Calculations have been made for the electronic structures of(10,0) single-walled carbon nanotube containing nitrogen impurity atoms by means of ab initio 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.更多还原