College of Material Science and Engineering, College of Physics and Microelectronic Science, Hunan University, Changsha 410082, China.
ACS Nano. 2010 Jan 26;4(1):292-6. doi: 10.1021/nn901192g.
We use first principles density functional theory combined with nonequilibrium Green's function technique to investigate the electronic and transport properties of metallic armchair and zigzag carbon nanotubes (CNTs) with different kinds of multivacancy defects. While the existence of a small band gap in pristine zigzag (12,0) CNTs lowers its conductance compared to pristine armchair (7,7) CNTs, transport properties in the presence of multi (hexa)-vacancy are superior in the former nanostructure, that is more sensitive to defect size and topology than the latter. In addition, in the zigzag structures hexavacancy nanotubes have higher conductance than divancancy nanotubes, which is due to the presence of midgap states that reduce the transmission gap and enhance the conductance.
我们使用第一性原理密度泛函理论结合非平衡格林函数技术研究了具有不同种类多空位缺陷的扶手椅型和锯齿型碳纳米管(CNT)的电子和输运性质。虽然原始锯齿型(12,0)CNT 中较小的带隙的存在降低了其与原始扶手椅型(7,7)CNT 的电导,但在多(六)空位存在的情况下,前者的输运性质更优,即比后者对缺陷大小和拓扑结构更敏感。此外,在锯齿结构中,六空位纳米管的电导高于双空位纳米管,这是由于存在中间隙态,降低了传输间隙并提高了电导。