缺陷对单壁碳纳米管电子结构调制的第一性原理计算  

First-Principles Calculations of Electronic Structure Modulation of Defects on Single-Walled Carbon Nanotubes

作　　者：李蕾 杨光敏 何芳 房雪晴 LI Lei;YANG Guangmin;HE Fang;FANG Xueqing(School of Materials Science and Engineering,Yangtze Normal University,Fuling 408100,Chongqing,China;School of Physics,Changchun Normal University,Changchun 130032,China;School of Materials Science and Engineering,Tianjin University,Tianjin 300350,China)

机构地区：[1]长江师范学院材料科学与工程学院,重庆涪陵408100 [2]长春师范大学物理学院,长春130032 [3]天津大学材料科学与工程学院,天津300350

出　　处：《吉林大学学报（理学版）》2018年第4期995-999,共5页Journal of Jilin University:Science Edition

基　　金：国家自然科学基金(批准号:11747039);吉林省自然科学基金(批准号:20170101099JC);吉林省教育厅重点科研项目(批准号:JJKH20170651KJ);重庆市教委科学技术研究项目(批准号:KJ1712310);长江师范学院科研项目

摘　　要：用密度泛函理论计算不同浓度点空位缺陷对扶手型和锯齿型碳纳米管电子结构的调制,并对其键长、缺陷形成能、带隙及电子态密度进行分析.结果表明:随着缺陷浓度的增加,邻近碳原子间化学键键长减小,扶手型碳纳米管带隙打开,由金属性质变为半导体性质,锯齿型碳纳米管带隙逐渐变小;碳原子缺失使缺陷附近未成键的悬键电子局域在Fermi能级附近形成额外的电子态而改变了碳纳米管的电子结构.Based on density functional theory,we calculated the modulation of the electronic structure of vacancy defects of different concentration points on the armchair and zigzag carbon nanotubes,and analyzed the bond length,the defect formation energy,the bandgap and the electron state density.The results show that with the increase of concentration of defects,the bond length of the neighboring carbon atoms decreases,the bandgap of the armchair carbon nanotube opens,the metallic properties change to the semiconductor properties,and the bandgap of the zigzag carbon nanotubes gradually decreases.The absence of carbon atoms causes the nonbonding unpaired electrons near the defects to form additional electronic state near Fermi energy levels,which changes the electronic structure of the carbon nanotubes.

关 键 词：碳纳米管 空位缺陷 电子结构 密度泛函理论 

分 类 号：TB303[一般工业技术—材料科学与工程]