Stacking nature and band gap opening of graphene : Perspective for optoelectronic applications
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Author(s)
Detail(s)
Original language | English |
---|---|
Pages (from-to) | 54-58 |
Journal / Publication | Solid State Communications |
Volume | 246 |
Publication status | Published - 1 Nov 2016 |
Link(s)
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
Citation Format(s)
Stacking nature and band gap opening of graphene: Perspective for optoelectronic applications. / ULLAH, Naeem; Zhang, R. Q.; Murtaza, G. et al.
In: Solid State Communications, Vol. 246, 01.11.2016, p. 54-58.
In: Solid State Communications, Vol. 246, 01.11.2016, p. 54-58.
Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review