Influence of tension-twisting deformations and defects on optical and electrical properties of B,N doped carbon nanotube superlattices  

作　　者：刘贵立 姜艳 宋媛媛 周爽 王天爽 

机构地区：[1]Shenyang University of Technology,Shenyang 110870,China [2]Chinese Construction Third Engineering Bureau Ltd.,Beijing 100020,China

出　　处：《Journal of Semiconductors》2016年第6期33-38,共6页半导体学报（英文版）

基　　金：supported by the National Natural Science Foundation of China(No.51371049);the Natural Science Foundation of Liaoning Province(No.20102173)

摘　　要：As the era of nanoelectronics is dawning,CNT（carbon nanotube）,a one-dimensional nano material with outstanding properties and performances,has aroused wide attention.In order to study its optical and electrical properties,this paper has researched the influence of tension-twisting deformation,defects,and mixed type on the electronic structure and optical properties of the armchair carbon nanotube superlattices doped cyclic alternately with B and N by using the first-principle method.Our findings show that if tension-twisting deformation is conducted,then the geometric structure,bond length,binding energy,band gap and optical properties of B,N doped carbon nanotube superlattices with defects and mixed type will be influenced.As the degree of exerted tension-twisting deformation increases,B,N doped carbon nanotube superlattices become less stable,and B,N doped carbon nanotube superlattices with defects are more stable than that with exerted tension-twisting deformations.Proper tension-twisting deformation can adjust the energy gap of the system;defects can only reduce the energy gap,enhancing the system metallicity;while the mixed type of 5%tension,twisting angle of 15° and atomic defects will significantly increase the energy gap of the system.From the perspective of optical properties,doped carbon nanotubes may transform the system from metallicity into semi-conductivity.As the era of nanoelectronics is dawning,CNT（carbon nanotube）,a one-dimensional nano material with outstanding properties and performances,has aroused wide attention.In order to study its optical and electrical properties,this paper has researched the influence of tension-twisting deformation,defects,and mixed type on the electronic structure and optical properties of the armchair carbon nanotube superlattices doped cyclic alternately with B and N by using the first-principle method.Our findings show that if tension-twisting deformation is conducted,then the geometric structure,bond length,binding energy,band gap and optical properties of B,N doped carbon nanotube superlattices with defects and mixed type will be influenced.As the degree of exerted tension-twisting deformation increases,B,N doped carbon nanotube superlattices become less stable,and B,N doped carbon nanotube superlattices with defects are more stable than that with exerted tension-twisting deformations.Proper tension-twisting deformation can adjust the energy gap of the system;defects can only reduce the energy gap,enhancing the system metallicity;while the mixed type of 5%tension,twisting angle of 15° and atomic defects will significantly increase the energy gap of the system.From the perspective of optical properties,doped carbon nanotubes may transform the system from metallicity into semi-conductivity.

关 键 词：B and N doped carbon nanotubes defects tension-twisting deformation electronic structure optical properties 

分 类 号：TB383.1[一般工业技术—材料科学与工程]