N/P/As/Sb掺杂(9,0)型碳化硅纳米管的第一性原理  

Primary principle of N,P,As or Sb-doped(9,0)silicon carbide nanotubes

作　　者：戴剑锋[1,2] 陈达城 崔春梅[2] 樊学萍[2] 

机构地区：[1]兰州理工大学甘肃省有色金属新材料重点实验室,甘肃兰州730050 [2]兰州理工大学理学院,甘肃兰州730050

出　　处：《兰州理工大学学报》2016年第1期158-160,共3页Journal of Lanzhou University of Technology

基　　金：国家自然科学基金(50873047)

摘　　要：基于第一性原理,研究(9,0)型碳化硅纳米管壁掺杂N/P/As/Sb元素对其电子结构的影响.结果表明,随着掺杂的VA族原子半径的增加,电负性的减弱,其能带结构发生较大改变,特别是As/Sb分别取代Si原子后,其能带展示出P型半导体特性,这点不同于N原子掺杂后的半金属性,P原子掺杂后表现出的N型半导体特性.计算结果说明五族元素掺杂碳化硅纳米管并不都是N型掺杂.Based on the primary principle, the influence of doping elements N, P, As and Sb into （9. 0） single-walled silicon carbide nanotube on its electronic property is investigated. The result indicated that with the increase of atomic radius and reduction of electronegativity of VA-group elements as dopant, its energy band configuration will change to a certain extent. Especially, when As or Sb replaces Si atom, its energy band will exhibit the character of P-type semiconductor that is different from semi-metallic character due to N atom doping and the character of N-type semiconductor due to P atom doping. The calculation result indicates that not all VA elements dropped silicon carbide nanotubes display the character of N-type semiconductor.

关 键 词：碳化硅纳米管 掺杂 第一性原理 N型半导体 P型半导体 

分 类 号：O469[理学—凝聚态物理]