CAJ | 학술논문

采用密度泛函理论结合非平衡格林函数研究双壁碳纳米管及其与硼氮复合材料的输运性质，探索内、外管重叠长度对其输运性质的调控。研究结果表明重叠长度对多壁纳米管的输运性质起着至关重要的作用。随着重叠长度的变化，双壁碳纳米管的输运性质表现异常，但是与内、外管间距变化无关，也与开口端的悬挂键是否被氢饱和无关。硼氮调控复合材料纳米管的电子结构和输运性质。内、外管的重叠长度也影响其输运性质，随着重叠长度的变化，输运行为出现异常现象，但是却与碳纳米管表现的行为相反。碳与硼氮复合材料纳米管存在明显的隧道效应。通过改变重叠长度和硼氮比例调节其量子输运性质在未来的纳米器件和纳米技术中有潜在的应用价值。
채용밀도범함이론결합비평형격림함수연구쌍벽탄납미관급기여붕담복합재료적수운성질，탐색내、외관중첩장도대기수운성질적조공。연구결과표명중첩장도대다벽납미관적수운성질기착지관중요적작용。수착중첩장도적변화，쌍벽탄납미관적수운성질표현이상，단시여내、외관간거변화무관，야여개구단적현괘건시부피경포화무관。붕담조공복합재료납미관적전자결구화수운성질。내、외관적중첩장도야영향기수운성질，수착중첩장도적변화，수운행위출현이상현상，단시각여탄납미관표현적행위상반。탄여붕담복합재료납미관존재명현적수도효응。통과개변중첩장도화붕담비례조절기양자수운성질재미래적납미기건화납미기술중유잠재적응용개치。
Using the density functional theory combined with the nonequilibrium Green's function, the transport properties of double-walled carbon nanotubes (DWCNTs) and carbon boronitride (CBN) heteronanotubes were investigated. The results show that the hopping between adjacent shells plays a decisive role in the transport of multi-walled nanodevices. With the increase of the hopping, the conductance of DWCNTs shows a dramatic variation, which is independent of the intertube spacing and the H satura-tion of the dangling bonds in the open ends. The BN parts adjust the electronic structure of the CBN heteronanotubes. The tunneling effect exists in the CBN junctions, however, the conductance of them also shows unusual behavior under lower voltage, which is op-posite to that of DWCNTs. The tunneling effects occur in the CBN heteronanotubes. It is believed that the DWCNTs and CBN het-erostructures may find a variety of potential applications for nanodevices and nanotechnology in future.