单壁MoS₂纳米管中电子结构和载流子迁移率的理论预测
Theoretical prediction of electronic structure and carrier mobility in single-walled MoS₂ nanotubes.
作者信息
Xiao Jin, Long Mengqiu, Li Xinmei, Xu Hui, Huang Han, Gao Yongli
机构信息
Institute of Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), School of Physics and Electronics, Central South University, Changsha 410083, China.
1] Institute of Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), School of Physics and Electronics, Central South University, Changsha 410083, China [2] Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627, United States.
出版信息
Sci Rep. 2014 Mar 10;4:4327. doi: 10.1038/srep04327.
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 cm(2)V(-1)s(-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 cm(2)V(-1)s(-1) at room temperature, which is about half of the electron mobility.
我们使用密度泛函理论结合具有弛豫时间近似的玻尔兹曼输运方法，研究了扶手椅型和锯齿型单壁MoS₂纳米管的电子结构和载流子迁移率。结果表明，扶手椅型纳米管是间接带隙半导体，而锯齿型纳米管是直接带隙半导体。单壁MoS₂纳米管的带隙随着其直径的增大而增大。对于扶手椅型纳米管（5≤Na≤14），室温下空穴迁移率从98.62740.93 cm²V⁻¹s⁻¹提高，约为电子迁移率的六倍。对于锯齿型纳米管（9≤Na≤15），室温下空穴迁移率为56.6191.32 cm²V⁻¹s⁻¹，约为电子迁移率的一半。
Zotero 插件