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Structure And Thermophysical Properties Of Single-Wall Si Nanotubes, Xinwei Wang, Zhen Huang, Tao Wang, Yuk Wai Tang, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

In this work, molecular dynamics (MD) simulation based on the environment-dependent interatomic potential is carried out to explore the structure, atomic energy distribution, and thermophysical properties of single-wall Si nanotubes (SWSNTs). The unique structure of SWSNTs leads to a wider range energy distribution than crystal Si (c-Si), and results in a bond order in the range of 4.8~5. The thermal conductivity of SWSNTs is much smaller than that of bulk Si, and shows significantly slower change with their characteristic size than that of Si films. Out of the three types of SWSNTs studied in this work, pentagonal SWSNTs have the …