Edge and substrate-induced bandgap in zigzag graphene nanoribbons on the hexagonal nitride boron 8-ZGNR/h-BN(0001)
作者： V. V. Ilyasov , B. C. Meshi , V. C. Nguyen , I. V. Ershov , D. C. Nguyen
DOI: 10.1063/1.4821110
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摘要: The results of DFT (GGA-PBEsol) and DFT(PBE)-D2 study the band structure zigzag graphene nanoribbons on hexagonal nitride boron 8-ZGNR/h-BN(0001) are presented, suitable as potential base for new materials spintronics. It offers a regularities in changes valence electron induction energy gap series 8-ZGNR → graphene/h-BN(0001). peculiarities spin state at Fermi level, roles edge effect substrate formation system discussed. Our calculations shown that vdW-correction plays an important role adsorption GNR h-BN reduction interplanar distances equilibrium systems ZGNRs/h-BN(0001). As result structural we have obtained values 8-ZGNR-AF 8-ZGNR-AF/h-BN(0001) systems. paper demonstrates appearance 600 meV interfa...
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