title: Theoretical prediction of electronic structure and carrier mobility in single-walled MoS₂ nanotubes.
abstract: 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.
authors.affiliation: Institute of Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), School of Physics and Electronics, Central South University, Changsha 410083, China.
authors.forename: Jin
authors.initials: J
authors.lastname: Xiao
authors.affiliation: Institute of Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), School of Physics and Electronics, Central South University, Changsha 410083, China.
authors.forename: Mengqiu
authors.initials: M
authors.lastname: Long
authors.affiliation: Institute of Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), School of Physics and Electronics, Central South University, Changsha 410083, China.
authors.forename: Xinmei
authors.initials: X
authors.lastname: Li
authors.affiliation: Institute of Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), School of Physics and Electronics, Central South University, Changsha 410083, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Xu
authors.affiliation: Institute of Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), School of Physics and Electronics, Central South University, Changsha 410083, China.
authors.forename: Han
authors.initials: H
authors.lastname: Huang
authors.affiliation: 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.
authors.forename: Yongli
authors.initials: Y
authors.lastname: Gao