锯齿型半导体性单壁纳米管态密度的研究  

Density of States of Zigzag Semiconductor Single-Wall Carbon Nanotube

作　　者：霍萌[1] 张晓聪[1] 万润东[1] 

机构地区：[1]昆明理工大学材料科学与工程学院,云南昆明650093

出　　处：《昆明理工大学学报（自然科学版）》2013年第2期20-25,共6页Journal of Kunming University of Science and Technology(Natural Science)

基　　金：国家自然科学基金(50974067)

摘　　要：基于HSE泛函、优化的6-21G基组,利用一维周期性边界条件对锯齿型单壁碳纳米管进行了计算.讨论了锯齿型单壁碳纳米管的能隙与直径的关系,影响半导体性碳纳米管态密度的因素,能带条数对态密度的影响等.结果表明其带隙与直径成反比,且半导体性碳纳米管中费米面周围态密度几乎为零,掌握能带条数和K-point的平衡对于达到计算精度及保证计算效率具有重要意义.Based on the Heyd - Scuseria - Ernzerhof hybrid functional, optimized 6 -21G base set and 1 - di- mensional periodic boundary condition, the structure and electronic properties of semiconductor zigzag single - walled carbon nanotubes are calculated. The relationship between the zigzag single - walled carbon nanotubes band gap and the diameter, density of states of semiconductor carbon nanotube, and band number are then stud- ied. The results show that the band gap varies inversely with the diameter, and the density of states （DOS） a- round Fermi surface is almost zero. K -point numbers must reach some threshold; otherwise, some bands are missing and the DOS is not accurate.

关 键 词：单壁碳纳米管 锯齿型 态密度 能带 

分 类 号：O481.1[理学—固体物理]