Institute of Computational and Theoretical Studies
Based on first-principles calculations, we reveal that the interactions between extended line defects (ELDs) of type “585” (formed by five and eight membered rings) ELDs embedded in graphene can induce ordered magnetism and self-doping of graphene. By reducing the distance between 585 ELDs, a distinct charge transfer is predicted from the center of 585 ELDs to their edges, which induces a Dirac point shift below the Fermi level, resulting in distance- or density-dependent n-type doping in the graphene. Relevant to the above finding, we found a distance-dependent spin polarization at the edges of 585 ELDs, attributable to the rigidity of the π electronic structure. Our finding suggests a promising approach for achieving n-type graphene for spintronic devices by creating 585 ELDs.
Physical Review B
American Physical Society
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Link to Publisher’s Edition
Ren, Ji-Chang, Zejun Ding, Rui-Qin Zhang, and Michel Andre Van Hove. "Self-doping and magnetic ordering induced by extended line defects in graphene." Physical Review B 91 (2015): 045425-1-045425-7.