فهرست نشریات علمی دسترسی آزاد ایران

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.