Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes.
Using nonequilibrium molecular dynamics simulations and nonequilibrium Green's function method, we investigate the thermoelectric properties of a series of zigzag and chiral carbon nanotubes which exhibit interesting diameter and chirality dependence. Our calculated results indicate that these carbon nanotubes could have higher ZT values at appropriate carrier concentration and operating temperature. Moreover, their thermoelectric performance can be significantly enhanced via isotope substitution, isoelectronic impurities, and hydrogen adsorption. It is thus reasonable to expect that carbon nanotubes may be promising candidates for high-performance thermoelectric materials.
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.
Xiaojian
X
Tan
Huijun
H
Liu
Yanwei
Y
Wen
Hongyan
H
Lv
Lu
L
Pan
Jing
J
Shi
Xinfeng
X
Tang