硼掺杂对(2,2)单壁碳纳米管电子结构影响研究

THE STUDY ON THE EFFECTS OF THE ELECTRONIC STRUCTURE OF BORON-DOPED(2,2) SINGLE-WALLED CARBON NANOTUBES

摘要: 基于密度泛函理论下的第一性原理，计算了不同Ｂ掺杂浓度的SWCNT的几何形状结构、杂质的形成能、能带结构和态密度（DFT），研究了Ｂ掺杂对（2,2）单壁碳纳米管（SWCNT）电子结构的影响．Ｂ杂质的引入使SWCNT的管径增大，杂质的形成能为负值，表明（2,2）SWCNT进行掺Ｂ的过程为放热反应，Ｂ原子以替位形式掺入碳纳米管中是可行的．掺杂Ｂ后，SWCNT的费米能级向价带迁移，使（2,2）SWCNT转变为ｎ型半导体．

Abstract: We studied boron -doped (2,2) single-walled carbon nanotubes(SWCNT) by using the first-principle method based on density functional theory. In this paper，Geometry structure, formation energy, band structure and density of states(DFT) are calculated. The results show the diameter of SWCNT will be increased when boron is adulterated, the process of boron doping SWCNT will release energy, it is feasible to substitute a carbon atom with a boron atom in SWCNT. It is also found that Fermi energy move to valence band, and B-doped carbon nanotubes is n type semiconductor.