Institute of Physics Ministry of Science and Education Republic of Azerbaijan

THE EFFECT OF IRON DOPING ON THE ELECTRONIC BAND STRUCTURE AND MAGNETIC BEHAVIOR OF (11,0) CARBON NANOTUBES

Kh.A. Hasanova

ABSTRACT

In this study, the electronic and magnetic properties of zigzag (11,0) single-walled carbon nanotubes (SWCNTs) were comprehensively investigated within the framework of density functional theory (DFT) under the influence of iron (Fe) doping. The pristine (11,0) nanotubes exhibited semiconducting behavior with an energy band gap of 0.835 eV. Upon Fe doping, the band gap significantly decreased to 0.14 eV, indicating enhanced electronic conductivity and a transition tendency toward a semiconductor–metal boundary. However, DFT analyses revealed that although the interaction between Fe atoms and the carbon nanotube structure introduced new electronic states near the Fermi level, no magnetic moment was formed, and no spin asymmetry was observed. These results demonstrate that Fe doping has a pronounced effect on the electronic band structure of carbon nanotubes but is insufficient to induce magnetic behavior. Consequently, Fe-doped carbon nanotubes can serve as highly conductive semiconducting materials suitable for nanoelectronic and thermoelectric applications, though their use in spintronic devices may be limited.

Keywords: DFT, Iron doping, Carbon nanotubes, Electronic band structure, Density of states (DOS)
DOI:10.70784/azip.2.2025407

Received: 23.10.2025
Internet publishing: 31.10.2025 AJP Fizika A 2025 04 az p.07-10

AUTHORS & AFFILIATIONS

1. Azerbaijan State Oil and Industry University, 20 Azadlig ave. Baku, AZ 1010, Azerbaijan
2. Institute of Physics Ministry of Science and Education Republic of Azerbaijan, 131 H.Javid ave, Baku, AZ-1073, Azerbaijan
E-mail: hasanovakhayala.a@gmail.com

Graphics and Images

Fig.1-2 Fig.3-4

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