Document Type : Regular Article
Authors
1
Department of Applied Sciences and Humanities, Goel Institute of Technology and Management, Lucknow. (UP), India
2
Department of Chemistry, Poornima University, Jaipur (Rajasthan), India
3
Department of Chemistry, Poornima Institute of Engineering and Technology, Jaipur (Rajasthan), India
4
Department of Applied Science, Jaipur Engineering College and Research Centre, Jaipur (Rajasthan), India
10.22036/pcr.2025.557509.2777
Abstract
In this research, the changes in the structural, thermal, electrical, and optical properties of zigzag carbon nanotubes doped with 1% of Fe, Ni, Co, Cu, and Al were investigated and confirmed using the VASP code within the DFT framework. Structurally, Fe-, Ni-, and Co–doped nanotubes retained their cylindrical structure with nearly no distortion. At the same time, Cu and Al dopants produced small distortions and local buckling, leading to a minor loss in stiffness and preservation of flexibility, which may be beneficial for bendable electronics and composites. Thermal conductivity was reduced due to enhanced phonon scattering, while heat capacity and thermal expansion were improved, making it useful as a thermal interface and storage medium. Electrically, the metal-doped nanotubes achieve up to a fourfold increase in the conductivity with a reduced work-function (meaning that more electronic states at the Fermi level and metallic behavior are present). In optics, the dielectric function becomes more comprehensive, thereby providing light absorption across the visible to near-infrared range. The multi-metal doping results in optimized structural, electronic, and optical responses in carbon nanotubes and is a promising candidate for next-generation nanoelectronic, thermoelectric, and optoelectronic devices.
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