Stacking nature and band gap opening of graphene : Perspective for optoelectronic applications

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

10 Scopus Citations
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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)54-58
Journal / PublicationSolid State Communications
Volume246
Publication statusPublished - 1 Nov 2016

Abstract

Using first principles density functional theory calculations, we have performed geometrical and electronic structure calculations of two-dimensional graphene(G) sheet on the hexagonal boron nitride (h-BN) with different stacking orders. We found that AB stacking appears as the ground state while AA-stacking is a local minima. Band gap opening in the hybrid G/h-BN is sensitive to the interlayer distance and stacking arrangement. Charge redistribution in the graphene sheet determined the band gap opening where the onsite energy difference between carbon lattice atoms of G-sheet takes place. Similar behavior can be observed for the proposed h-BN/G/h-BN tri-layer system. Stacking resolved calculations of the absorptive part of complex dielectric function and optical conductivity revealed the importance of the proposed hybrid systems in the optoelectronics.

Research Area(s)

  • Graphene, h-BN, Band structure opening, GENERALIZED GRADIENT, HEXAGONAL BORON-NITRIDE, TRANSPORT, ORIGIN , HOLE