Theoretical exploration of structural, electro-optical and magnetic properties of gallium-doped silicon carbide nanotubes

• The effects of gallium doping on the structural, electro-optical and magnetic properties of SiCNTs are investigated.
• It is found from the calculation of the formation energies that gallium substitution for silicon atom is preferred.
• Gallium substitution at either single carbon or silicon atom site in SiCNT could induce spontaneous magnetization.
• The optical studies indicate that new transition peaks and a blue shift are observed after gallium doping.

The effects of gallium doping on the structural, electro-optical and magnetic properties of (8,0) silicon carbide nanotube (SiCNT) are investigated by using spin-polarized density functional theory. It is found from the calculation of the formation energies that gallium substitution for silicon atom is preferred. Our results show that gallium substitution at either single carbon or silicon atom site in SiCNT could induce spontaneous magnetization. The optical studies based on dielectric function indicate that new transition peaks and a blue shift are observed after gallium doping.

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