A comprehensive investigation on electronic properties for quantum-confined Cobalt doped SiC nanotube: A DFT approach

Authors

• Debarati Dey Roy * ¹
• Vusala Nabi Jafarova ²
• Aynura Alisa Hadiyeva ²
• Pradipta Roy ³

1. Deptartment of Electronics & Communication Engineering, B. P. Poddar Institute of Management & Technology, 137, V. I. P Road, Kolkata-700052, West Bengal, India.
2. Azerbaijan State Oil and Industry University, 20 Azalig ave., AZ-1010, Baku, Azerbaijan.
3. Department of Computer Application, Dr. B. C. Roy Academy of Professional Courses, Jemua Road, Fuljhore, Durgapur-713206, West Bengal, India.

Abstract

The investigation of the thermoelectric characterization of magnetic material doped Silicon Carbide (SiC) nanotube (NT) is a challenging aspect for the researchers. Thanks to the Density Functional Theory (DFT) based formalisms help to provide accurate electronic characterization for the nanoscale 2-D models. The investigation of the Device Density of States (DDOS) of the magnetically doped SiC NT is based on the prediction of molecular and atomic level data set. Spin polarization effect is observed for this doped single wall (6,0) chiral type SiC NT. The energy band gap is lower for doped quantum-confined structure (0.98eV) compared to bulk structure (3.3 eV). The spin density approximation is based on the Hubbard U method. The observed magnetic moment for the doped structure is equal to 1.9 µ_B. Comparing between anti-ferromagnetic and ferromagnetic stages, the ferromagnetic stage is observed as a more stable phase.

Graphical Abstract

Keywords

• DFT
• Quantum confinement
• First Principle
• Co Doped SiC

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