First principles study of van der Waals heterobilayers

Show simple item record Ukpong, Aniekan M. 2015-12-04T06:10:45Z 2015-12-04T06:10:45Z 2015-03
dc.description.abstract This paper presents a comparative first principles study of van derWaals heterobilayers derived from the coupling of graphene to silicon carbide and hexagonal boron nitride monolayer. Using the local, semilocal, and van der Waals interaction-corrected density functional theory, it found that the adhesion energy of graphene on SiC and h-BN monolayer is invariant under dispersion corrections. On the other hand, considerably more accurate interlayer distances are obtained using the semi-empirical DFT-D3 correction, whereas non-local corrections consistently yield higher adhesion energies of 3.70 and 2.84 mRyd per carbon for graphene on SiC and h-BN monolayer substrates. It is also observed that the anisotropy induced band gap depends on the evolution of the stacking sequence of heterobilayers under persistent strain. It is suggested that the delicate minimisation of the overlap interactions between interlayer p-bonds induces localised charge puddles in the interfacial electronic structure and opens up a band gap. Using the dependence of the induced band gap on network anisotropy, it is shown that the size of the band gap is tunable by controlling the stacking sequence and the strength of the dipole-induced electric field within the heterobilayer interface. en_ZA
dc.description.librarian hb2015 en_ZA
dc.description.uri en_ZA
dc.identifier.citation Ukpong, AM 2015, 'First principles study of van der Waals heterobilayers', Computational Condensed Matter, vol. 2, pp. 1-10. en_ZA
dc.identifier.issn 2352-2143
dc.identifier.other 10.1016/j.cocom.2014.11.004
dc.language.iso en en_ZA
dc.publisher Elsevier en_ZA
dc.rights © 2014 The Author. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license ( en_ZA
dc.subject Heterobilayers en_ZA
dc.subject Graphene en_ZA
dc.subject Boronitrene en_ZA
dc.subject Electronic structure en_ZA
dc.subject DFT en_ZA
dc.subject Quasiparticle-corrections en_ZA
dc.title First principles study of van der Waals heterobilayers en_ZA
dc.type Article en_ZA

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