title: The transport properties of silicon and carbon nanotubes at the atomic scale: a first-principles study.
abstract: Nanotubes are one of the most promising functional materials in nanotechnology. Silicon nanotubes (SiNTs) have been experimentally validated; they are unique puckered nanotubular structures unlike carbon nanotubes (CNTs). Although the electronic and optical properties of SiNTs have been previously studied, their structure-related capability for electron transport has not been investigated. Here we report a comparative study of the intrinsic electronic and transport properties of four pairs of SiNTs and CNTs (one armchair nanotubes (3,3) and three zigzag nanotubes (5,0), (6,0) and (7,0)) using density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. All our investigated systems of SiNTs and CNTs are conductors. Both the armchair SiNTs and CNTs possess superior electron transport performance to their zigzag counterparts. Compared with CNTs, SiNTs have more advantages in the high bias voltage region. Especially, Si(3,3) possesses around double the potential charge capacity of C(3,3) under the bias voltage of 2.0 V. In particular, the CNT(6,0) exhibits distinct negative differential resistance (NDR) behavior and the peak-valley ratio (PVR) for C(6,0) is about 1.2.
authors: College of Chemistry, Jilin University, Changchun 130012, P. R. China. zmsu@nenu.edu.cn and Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, P. R. China. mzhang@nenu.edu.cn.
authors: Tengying
authors: T
authors: Ma
authors: Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huaian, 223300, People's Republic of China.
authors: Shizheng
authors: S
authors: Wen
authors: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, P. R. China. mzhang@nenu.edu.cn.
authors: Likai
authors: L
authors: Yan
authors: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, P. R. China. mzhang@nenu.edu.cn.
authors: Caixia
authors: C
authors: Wu
authors: Department of Cell Biology, College of Basic Medical Sciences, Jilin University, Changchun, Jilin 130021, P. R. China. zhangcm499@jlu.edu.cn.
authors: Chunmei
authors: C
authors: Zhang
authors: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, P. R. China. mzhang@nenu.edu.cn.
authors: Min
authors: M
authors: Zhang
authors: College of Chemistry, Jilin University, Changchun 130012, P. R. China. zmsu@nenu.edu.cn and Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, P. R. China. mzhang@nenu.edu.cn.
authors: Zhongmin
authors: Z
authors: Su