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.
| Original language | English |
|---|---|
| Pages (from-to) | 2021-2028 |
| Number of pages | 8 |
| Journal | Physica B: Condensed Matter |
| Volume | 403 |
| Issue number | 12 |
| DOIs | |
| State | Published - 1 Jun 2008 |
| Externally published | Yes |
Bibliographical note
Funding Information:Support for this work from NSF (CMS: 0457471), Nebraska Research Initiative, and Layman Award of the University of Nebraska—Lincoln is gratefully acknowledged.
Keywords
- Atomic energy distribution
- Si nanotubes
- Specific heat
- Thermal conductivity
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering
