First-Principles Investigation of Electronic and Magnetic Properties in Ga-Doped Silicon Carbide Nanotubes
Abstract
This work explores the electronic and magnetic characteristics of gallium (Ga)-doped silicon carbide nanotubes (SiCNTs) through first-principles calculations. Two doping levels (8.3% and 16.6%) are considered, with Ga atoms substituting silicon sites in single-walled (6,0) SiCNTs. Spin-polarized band structure analysis shows that the system transitions from semiconducting at low doping to half-metallic at high doping, suggesting strong potential for spintronic applications. Density of states and Bader charge analyses reveal that Ga incorporation alters charge distribution and orbital interactions, particularly between Ga 5d and carbon 2p states. Magnetic moment calculations indicate that Ga induces localized magnetism primarily on neighboring carbon atoms, with the overall net magnetization increasing with increasing doping level. Energy comparisons between ferromagnetic and antiferromagnetic configurations point to an antiferromagnetic ground state, while formation energy evaluations confirm that Ga substitution at Si sites is thermodynamically favorable. Collectively, these results underscore Ga-doped SiCNTs as promising, tunable materials for future nanoscale electronic and spintronic devices.
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Copyright (c) 2026 Vusala Nabi Jafarova, Khayala Ajdar Hasanova, Adile Adem Guliyeva, Vusala Irshad Eminova, Ionut Cristian Scurtu
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