文章基本信息

标题：Theoretical Prediction of Electronic Structure and Carrier Mobility in Single-walled MoS2 Nanotubes
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作者：Jin Xiao ; Mengqiu Long ; Xinmei Li 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2015
卷号：4
期号：1
DOI：10.1038/srep04327
语种：English
出版社：Springer Nature
摘要：We have investigated the electronic structure and carrier mobility of armchair and zigzag single-walled MoS₂ nanotubes using density functional theory combined with Boltzmann transport method with relaxation time approximation. It is shown that armchair nanotubes are indirect bandgap semiconductors, while zigzag nanotubes are direct ones. The band gaps of single-walled MoS₂ nanotubes are along with the augment of their diameters. For armchair nanotubes (5 ≤ Na ≤ 14), the hole mobility raise from 98.62 ~ 740.93 cm²V⁻¹s⁻¹ at room temperature, which is about six times of the electron mobility. For zigzag nanotubes (9 ≤ Na ≤ 15), the hole mobility is 56.61 ~ 91.32 cm²V⁻¹s⁻¹ at room temperature, which is about half of the electron mobility.