Impact of Boron Doping on Charge Distribution and Thermal Conductivity in Double-Walled Carbon Nanotubes

This study investigates the effect of boron (B) doping on the electrical and thermal conductivity properties of single-walled carbon nanotubes (DWNTs) at various temperatures (300 K to 1500 K). The incorporation of boron atoms into DWNTs (5,5)@(10,10) was analyzed to explore how different doping levels (ρ%) influence the partial charge distribution and thermal conductivity. Our findings show that boron doping increases the partial charge within the nanotube structure, with a nonlinear increase in charge as the doping concentration rises from 0% to 10%. This is due to the lower electronegativity of boron, which introduces hole carriers and enhances p-type semiconductor behavior. However, at higher doping concentrations (above 5%), defects disrupt the π-electron network, reducing electrical conductivity. Thermal conductivity experiments indicate that the presence of boron leads to a decrease in heat transfer efficiency, especially at higher doping levels (>6%), where defect-induced phonon scattering significantly reduces the thermal conductivity. The results demonstrate that boron doping has a complex impact on the structural, electronic, and thermal properties of DWNTs, with temperature and doping concentration playing critical roles in determining performance.