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Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes

Xiaojian Tan1, Huijun Liu1*, Yanwei Wen1, Hongyan Lv1, Lu Pan1, Jing Shi1* and Xinfeng Tang2

Author affiliations

1 Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan, 430072, China

2 State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, 430072, China

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Citation and License

Nanoscale Research Letters 2012, 7:116  doi:10.1186/1556-276X-7-116

Published: 11 February 2012


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.