title: Enhanced thermoelectric performance of carbon nanotubes at elevated temperature.
abstract: The electronic and transport properties of the (10, 0) single-walled carbon nanotube are studied by performing first-principles calculations and semi-classical Boltzmann theory. It is found that the (10, 0) tube exhibits a considerably large Seebeck coefficient and electrical conductivity which are highly desirable for good thermoelectric materials. Together with the lattice thermal conductivity predicted by non-equilibrium molecular dynamics simulations, the room temperature ZT value of the (10, 0) tube is estimated to be 0.15 for p-type carriers. Moreover, the ZT value exhibits strong temperature dependence and can reach to 0.77 at 1000 K. Such a ZT value can be further enhanced to as high as 1.9 by isotopic substitution and chemisorptions of hydrogen on the tube surface.
authors.affiliation: Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, China. phlhj@whu.edu.cn.
authors.forename: P H
authors.initials: PH
authors.lastname: Jiang
authors.forename: H J
authors.initials: HJ
authors.lastname: Liu
authors.forename: D D
authors.initials: DD
authors.lastname: Fan
authors.forename: L
authors.initials: L
authors.lastname: Cheng
authors.forename: J
authors.initials: J
authors.lastname: Wei
authors.forename: J
authors.initials: J
authors.lastname: Zhang
authors.forename: J H
authors.initials: JH
authors.lastname: Liang
authors.forename: J
authors.initials: J
authors.lastname: Shi