研究目的
Investigating the effects of vacancy defects location on the thermal conductivity of silicon nanowires to enhance their thermoelectric performance.
研究成果
The inclusion of vacancy defects significantly reduces the thermal conductivity of silicon nanowires, with centre vacancy defects having the most pronounced effect. This reduction enhances the thermoelectric performance of SiNWs. Further experimental studies are recommended to validate these findings.
研究不足
The study is based on simulations and may require experimental verification for more accurate results. The effects of other types of defects or impurities were not considered.
1：Experimental Design and Method Selection:
Non-equilibrium molecular dynamics method was used to simulate the thermal conductivity of silicon nanowires with and without vacancy defects. The Muller-Plathe method was employed to determine the thermal conductivity.
2：Sample Selection and Data Sources:
A pristine SiNW and SiNWs with vacancy defects at different positions (centre, 0.5r, and surface) were simulated. The simulations were carried out using the LAMMPS software.
3：5r, and surface) were simulated. The simulations were carried out using the LAMMPS software.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: The Stillinger-Weber potential was used to model the interaction between Si-Si atoms. The simulation domain was constructed using Virtual Nano Lab software.
4：Experimental Procedures and Operational Workflow:
The simulation domain was divided into 20 slabs, with energy exchange between the first and last slabs and the middle slab to create a heat flux. The simulations were run for 1000 ps, with the last 500 ps used for analysis.
5：Data Analysis Methods:
The thermal conductivity was calculated using the temperature gradient obtained from the simulations. Vibrational density of states analysis was performed to understand the reduction in thermal conductivity.
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