Structure and thermophysical properties of single-wall Si nanotubes

Authors

Xinwei Wang, University of Nebraska-LincolnFollow
Zhen Huang, University of Nebraska-Lincoln
Tao Wang, Zhejiang University, Hangzhou, P. R. China
Yuk Wai Tang, University of Nebraska-Lincoln
Xiao Cheng Zeng, University of Nebraska-LincolnFollow

Date of this Version

November 2007

Comments

XinweiWang, Zhen Huang, TaoWang,YukWai Tang and Xiao Cheng Zeng, Structure and thermophysical properties of single-wall Si nanotubes, Physica B (2007), doi:10.1016/j.physb.2007.11.016

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.