扭转单壁碳纳米管的第一性原理研究  

First-principles study of torsional single-walled carbon nanotubes

作　　者：丁怡 盛雷梅[1] Ding Yi;Sheng Lei-Mei(School of Science,Shanghai University,Shanghai 200444,China)

机构地区：[1]上海大学理学院,上海200444

出　　处：《物理学报》2023年第19期259-266,共8页Acta Physica Sinica

摘　　要：单壁碳纳米管的带隙可控化一直是备受关注的研究方向,本文通过在单壁碳纳米管轴向方向上旋转每个碳原子得到扭转模型,详细介绍了模型的构建过程,提出了模型构建的两个原则,单壁碳纳米管扭转模型符合周期性排列规律,基于第一性原理密度泛函理论证明了扭转模型能够自洽成功.通过计算给出数十种扭转模型的带隙变化图,随着扭转强度的增大,单壁碳纳米管的带隙发生了多次相变,包括金属型-半导体型和半导体型-金属型转变.进一步统计了扭转过程中单壁碳纳米管的直径变化、碳原子间平均键长及平均键角的变化,发现这些变化也存在规律.最后统计了碳原子能量的变化规律,发现不同种类的单壁碳纳米管在相同扭转强度下有不同的能量变化.本文为单壁碳纳米管带隙可控化提供了新的思路,进而为单壁碳纳米管纳米电子器件、微集成电路提供了理论依据.The controllable band gap of single-walled carbon nanotube(SWCNT)has become a research hotspot.This study introduces a torsional model that involves each rotating carbon atom along the axial direction of SWCNT,and a detailed description of the model creation process.Two guidelines for constructing the model are proposed,and the self-consistency of the torsion model is established through first-principles density functional theory.Initially,the band gap map of SWCNTs under torsion is present.As the twist strength increases,the band gap of SWCNT undergoes several phase transitions,including semiconductor-metal transition and metal-semiconductor transition.Moreover,we investigate the variations in the average bond length,average bond angle,and diameter of SWCNT under torsion.Furthermore,this work turns to the analysis of carbon atomic energy statistics,revealing distinct energy changes for different types of single-walled carbon nanotubes under identical torsion intensity.The findings shed light on the controllable band gap of SWCNTs,offering a theoretical foundation for the development of nanoelectronic devices and microintegrated circuits utilizing single-walled carbon nanotubes.In conclusion,this research presents a novel approach for exploring the controllable band gap of single-walled carbon nanotube through torsional manipulation.Theoretical insights into the behavior of SWCNTs under torsion provide valuable contributions to the field and pave the way for potential applications in nanoelectronics and microintegrated circuits.

关 键 词：单壁碳纳米管 第一性原理 扭转形变 带隙 

分 类 号：TB383.1[一般工业技术—材料科学与工程] TQ127.11[化学工程—无机化工] O469[理学—凝聚态物理]