Stacking nature and band gap opening of graphene: Perspective for optoelectronic applications. (November 2016)

• Record Type: Journal Article
• Authors: Ullah, Naeem; Zhang, R.Q.; Murtaza, G.; Yar, Abdullah; Mahmood, Asif
• Is Part Of: Solid state communications. Volume 246(2016)
• Page Start: 54
• Page End: 58
• Publication Date: 2016-11
• Subjects: A. Graphene -- A. h-BN -- D. Band structure opening; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2016.07.005
• Languages: English
• ISSNs: 0038-1098

Abstract

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.