Current Applied Physics, Vol.14, No.11, 1509-1513, 2014
Band gap opening in zigzag graphene nanoribbon modulated with magnetic atoms
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. (C) 2014 Elsevier B.V. All rights reserved.
Keywords:Electronic band structure of graphene nanoribbon;Density functional theory;Thermoelectric effect