Molecular dynamic simulation of structural stability of carbon and silicon composite nanowires
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2025-08-01 |
| Journal | AIP Advances |
| Authors | Zheyuan Zhang, Wanjun Yan, Tinghong Gao |
| Institutions | Anshun University, Guizhou University |
Abstract
Section titled āAbstractāIn the field of electronic and computational technology, silicon nanowires (SiNWs), as one-dimensional semiconductor materials, possess superior and distinctive photovoltaic and electronic characteristics. Their application in microelectronic circuits has greatly facilitated the development of advanced fields, including aerospace and quantum computation. However, the stability of SiNWs decreases in a thermal environment, highlighting the enhancement of their thermal stability as a critical research focus. In this paper, structural models of SiNWs coated with carbon nanotubes (CNTs) of different sizes were constructed. The thermal stability of these composite nanowires during heating from 300 to 3000 K was investigated by molecular dynamics simulation. The CNTs exhibited shell contraction and folding at temperatures above 500 K, which enhanced protection and induced the formation of new carbon-carbon bonds. As a result, several isolated Si atoms reassembled into diamond clusters, thereby increasing the crystallization rate. The number of diamond clusters initially increased and then decreased with increasing temperature, and there is a significant peak in systems with a larger CNT folding diameter. The CNTs with the smallest diameter exhibit the highest stability at room temperature, while larger systems exhibit higher thermal stability due to the folding of CNTs. These findings contribute to the development of CNT-SiNW composites with optimal thermal stability.
Tech Support
Section titled āTech SupportāOriginal Source
Section titled āOriginal SourceāReferences
Section titled āReferencesā- 2017 - Functionalization of carbon nanomaterials for advanced polymer nanocomposites: A comparison study between CNT and graphene [Crossref]
- 2022 - Theoretical study of the electronic and transport properties of lateral 2D-1D-2D Graphene-CNT-graphene structures [Crossref]
- 2021 - A CNT based VCO with extremely low phase noise and wide frequency range for PLL application [Crossref]
- 2018 - Carbon nanotube aerogel-CoS2 hybrid catalytic counter electrodes for enhanced photovoltaic performance dye-sensitized solar cells [Crossref]
- 2021 - Processing methods and property evaluation of CNT based metal matrix nano-composites [Crossref]
- 2017 - Scaling carbon nanotube complementary transistors to 5-nm gate lengths [Crossref]
- 2003 - Surface modified multi-walled carbon nanotubes in CNT/epoxy-composites [Crossref]
- 2012 - Enhanced thermoelectric properties of CNT/PANI composite nanofibers by highly orienting the arrangement of polymer chains [Crossref]
- 2024 - Diversified impact of carbon nanotubes on the flow of micropolar nanofluid over a permeable expanding/contracting surface with thermal radiation [Crossref]
- 2021 - Multiscale modeling and numerical analyses of the electric conductivity of CNT/polymer nanocomposites taking into account the tunneling effect [Crossref]