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 prop...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.展开更多
基金National Natural Science Foundation of China(81301068)%Research Foundation of Peking University First Hospital (2016GG03)国家自然科学基金(81301068)%北京大学第一医院科研基金(2016GG03)
基金supported by the National Natural Science Foundation of China(No.51371049)the Natural Science Foundation of Liaoning Province(No.20102173)
文摘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.
