Tuning the electronic and magnetic properties of graphene/ h -BN hetero nanoribbon: A first-principles investigation

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Abstract

Inspired by the successful synthesis of phase separated in-plane graphene/h-BN heterostructures, we have explored the design of one dimensional graphene/h-BN hetero nanoribbon (G/BNNR). Using first-principles density functional based approach, the electronic and magnetic properties of the hybrid nanoribbons with mono-hydrogenated edges have been investigated for different configurations with alternative composition of C-C and B-N units in a ribbon of fixed width. Our results suggest that the electronic as well as magnetic properties of the ribbons can be regulated by varying the number of C-C (or B-N) units present in the structure. Both the hetero nanoribbons, either with N or B terminated edges, undergo a semiconductor-to-semimetal-to-metal transition with the increase in the number of C-C units for a fixed ribbon width. The spin density distribution indicates significant localization of the magnetic moments at the edge carbon atoms, that gets manifested when the number of C-C units is greater than 2 for most of the structures.

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Das, T., Chakrabarty, S., Kawazoe, Y., & Das, G. P. (2018). Tuning the electronic and magnetic properties of graphene/ h -BN hetero nanoribbon: A first-principles investigation. AIP Advances, 8(6). https://doi.org/10.1063/1.5030374

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