Band gap opening in zigzag graphene nanoribbon modulated with magnetic atoms

•Electronic band structure in ZGNRs modulated with magnetic atoms.•The opened band gap or half-metallic property can be observed in different width ZGNR.•The Seebeck coefficients will be reversed and enlarged in narrow ZGNR.

The effects of magnetic atom on the band structure of zigzag-edged graphene nanoribbons are investigated by the density functional theory. The results show that for narrow zigzag-edged graphene nanoribbons, the band gap can be opened duo to the spin-up/spin-down charges being re-enriched on the edge sites. However, for the wide zigzag-edged graphene nanoribbons, a spin-up/spin-down half-metallic property can be observed. Moreover, it is found that the Seebeck coefficients in the narrow zigzag-edged graphene nanoribbons are reversed and enlarged, which provides a way to design novel thermoelectric device.

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