INDUCED BANDGAP AND MAGNETIC BEHAVIOR IN ZIGZAG GRAPHENE NANORIBBONS ON HEXAGONAL NITRIDE BORON: EDGE AND SUBSTRATE EFFECTS
Abstract
The results of DFT research on the band structure of zigzag graphene nanoribbons N-ZGNR/h-BN(0001) with ferro- and antiferromagnetic ordering are presented. It is suitable as a potential base for new materials for spintronics. Equilibrium parameters of the graphene nanoribbon atomic structure and boron nitride top layer are determined as well as the equilibrium bond length between atomic layers of the 8-ZGNR nanoribbon and the substrate h-BN(0001). Change regularities of the valence band electronic structure and of the energy gap induction in series 6-ZGNR→ 8-ZGNR→ 6-ZGNR/h-BN(0001)→ 8-ZGNR/h-BN(0001)→ graphene/h-BN(0001) are studied. Spin state features at Fermi level, as well as the roles of the edge effect and the effect of substrate in the formation of the band gap in 6(8)-ZGNR/h-BN(0001) system are discussed. It is shown that 340 meV energy gap appears in 6(8)-ZGNR/h-BN(0001) systems. The contribution of the graphene nanoribbon edge and substrate in opening this energy gap is differentiated. Local magnetic moments on the carbon atoms in graphene nanoribbons in the suspended state and on the substrate with ferro- and antiferromagnetic ordering are estimated. It is shown that the local magnetic moments on the carbon atoms in zigzag graphene nanoribbons 8-ZGNRs with ferro- and antiferromagnetic ordering give almost identical values. The edge carbon atoms possess the largest local magnetic moments (0,28) relative to other carbon atoms.
Keywords
band structure,
hexagonal nitride boron,
zigzag graphene nanoribbon,
magnetic moments,
electronic properties.
Supporting agencies: The research is done on theme no. 2.16.13 of DSTU thematic research plan.
About the Authors
Viсtor Vasilyevich Ilyasov
Don State Technical University.
Russian Federation
Russian Federation
Besarion Chokhoyevich Meskhi
Don State Technical University.
Russian Federation
Russian Federation
Nguyen Van Chuong
Don State Technical University.
Russian Federation
Russian Federation
Nguyen Duc Chien
Hanoi University of Science and Technology.
Viet Nam
Viet Nam
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Review
For citations:
Ilyasov V.V., Meskhi B.Ch., Chuong N., Chien N. INDUCED BANDGAP AND MAGNETIC BEHAVIOR IN ZIGZAG GRAPHENE NANORIBBONS ON HEXAGONAL NITRIDE BORON: EDGE AND SUBSTRATE EFFECTS. Vestnik of Don State Technical University. 2013;13(7-8):75-87. (In Russ.) https://doi.org/10.12737/2023
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