Institute of Physics Ministry of Science and Education Republic of Azerbaijan

EFFECT OF VANADIUM DOPING ON THE ELECTRONIC AND MAGNETIC STRUCTURE OF (17,0) CARBON NANOTUBES: DFT- LSDA STUDY

Kh.A. Hasanova^1,2, V.N. Jafarova¹, N.A. Aliyeva²

ABSTRACT

In this study, within the framework of Density Functional Theory (DFT), the electronic and magnetic properties of zigzag (17,0) single-walled carbon nanotubes (SWCNTs) were systematically investigated. The main objective was to comparatively analyze the electronic band structure, density of states (DOS), Fermi level, and magnetic behavior of pristine and Vanadium (V)-doped nanotubes. Pristine (17,0) nanotubes exhibit semiconducting characteristics with a band gap of 0.53 eV. However, upon Vanadium doping, this band gap completely disappeared, and the system exhibited metallic behavior. DFT analyses revealed that the 3d orbitals of Vanadium hybridize with the 2p orbitals of carbon, forming new energy levels near the Fermi level. This enhances the electrical conductivity of the nanotube and leads to a semiconductor-to-metal transition. In addition, Vanadium doping induced a magnetic moment in the nanotube, and spin asymmetry was observed in the system. The magnetic moment was determined to be 0.881 μB. The results indicate that Vanadium doping significantly alters the electronic and magnetic structures of nanotubes, making them potential candidate materials for nanoelectronics, spintronics, and sensor technologies.

Keywords: DFT, Vanadium doping, Carbon nanotubes, Electronic band structure, Density of states (DOS)
DOI:10.70784/azip.2.2025403

Received: 22.10.2025
Internet publishing: 31.10.2025 AJP Fizika A 2025 04 az p.03-06

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.3-4-5

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