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Structure and thermophysical properties of single-wall Si nanotubes |
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| Authors: | Xinwei Wang Zhen Huang Tao Wang Yuk Wai Tang Xiao Cheng Zeng |
| Affiliation: | aDepartment of Mechanical Engineering, N104 Walter Scott Engineering Center, University of Nebraska—Lincoln, Lincoln, NE 68588-0656, USA bState Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027, PR China cDepartment of Chemistry, University of Nebraska—Lincoln, Lincoln, NE 68588-0304, USA |
| Abstract: | 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 highest thermal conductivity while hexagonal SWSNTs have the lowest one. The specific heat of SWSNTs is a little larger than that of bulk c-Si. Pentagonal and hexagonal SWSNTs have close specific heats, which are a little larger than that of rectangular SWSNTs. |
| Keywords: | Si nanotubes Atomic energy distribution Thermal conductivity Specific heat |
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