Lead nanowire occupies a very important position in an electronic device. In this study, a genetic algorithm（GA）method has been used to simulate the Pb nanowire. The result shows that Pb nanowires are a multishell c...Lead nanowire occupies a very important position in an electronic device. In this study, a genetic algorithm（GA）method has been used to simulate the Pb nanowire. The result shows that Pb nanowires are a multishell cylinder. Each shell consists of atomic rows wound up helically side by side. The quantum electron transport properties of these structures are calculated based on the non-equilibrium Green function（NEGF） combined with the density functional theory（DFT）,which indicate that electronic transport ability increases gradually with the atomic number increase. In addition, the thickest nanowire shows excellent electron transport performance. It possesses great transmission at the Fermi level due to the strongest delocalization of the electronic state. The results provide valuable information on the relationship between the transport properties of nanowires and their diameter.展开更多
Electronic transport properties of single-wall boron nanotube （BNT） with different chiralities, diameters, some of which are encapsulated with silicon, germanium, and boron nanowires are theoretically studied. The r...Electronic transport properties of single-wall boron nanotube （BNT） with different chiralities, diameters, some of which are encapsulated with silicon, germanium, and boron nanowires are theoretically studied. The results indicate that the zigzag （3,3） BNT has more electronic transmission channels than the armchair （5,0） BNT because of its unique structure distortion. Nanowires encapsulated in the BNT can enhance the conductance of the BNT to some extent by providing a significant electronic transmission channel to the BNT. The effect of the structure of nanowires and the diameter of BNTs on the transport properties has also been discussed. The results of this paper can enrich the knowledge of the electron transport of the BNT and provide theoretical guidance for subsequent experimental study.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.51671114)the Special Funding in the Project of the Taishan Scholar Construction Engineering and National Key Research Program of China(Grant No.2016YFB0300501)
文摘Lead nanowire occupies a very important position in an electronic device. In this study, a genetic algorithm（GA）method has been used to simulate the Pb nanowire. The result shows that Pb nanowires are a multishell cylinder. Each shell consists of atomic rows wound up helically side by side. The quantum electron transport properties of these structures are calculated based on the non-equilibrium Green function（NEGF） combined with the density functional theory（DFT）,which indicate that electronic transport ability increases gradually with the atomic number increase. In addition, the thickest nanowire shows excellent electron transport performance. It possesses great transmission at the Fermi level due to the strongest delocalization of the electronic state. The results provide valuable information on the relationship between the transport properties of nanowires and their diameter.
基金supported by the National Natural Science Foundation of China(Grant No.51671114)the Special Funding in the Project of the Taishan Scholar Construction EngineeringNational Key Research Program of China(Grant No.2016YFB0300501)
文摘Electronic transport properties of single-wall boron nanotube （BNT） with different chiralities, diameters, some of which are encapsulated with silicon, germanium, and boron nanowires are theoretically studied. The results indicate that the zigzag （3,3） BNT has more electronic transmission channels than the armchair （5,0） BNT because of its unique structure distortion. Nanowires encapsulated in the BNT can enhance the conductance of the BNT to some extent by providing a significant electronic transmission channel to the BNT. The effect of the structure of nanowires and the diameter of BNTs on the transport properties has also been discussed. The results of this paper can enrich the knowledge of the electron transport of the BNT and provide theoretical guidance for subsequent experimental study.
