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Geometrical and orientational investigations on the electronic structure of graphene with adsorbed aluminium or silicon

Lookup NU author(s): Professor Chun Yang Yin, Dr Bee Min Goh

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Abstract

Doping metallic element(s) serves as an effective approach in enhancing favorable electronic properties of graphene. Derived by a wide array of applications in electronic devices, addressing graphene-metal interactions have been in the center of mounting research over the last few years. Nevertheless, pertinent literature has overlooked the effect of geometrical, orientation and positional aspects of such doping systems on estimated electronic properties. In this contribution, we deployed DFT periodic slab calculations to investigate effect of orientational dependence of Al- and Si-adsorbed graphene systems. We utilized 2 x 2 and 2 x root 3 graphene supercells with 1:8 (Al, Si: C) atomic ratio. We observed that the relative orientation of adsorbent atoms exerts profound influence on electronic structures in conjunction with a matching effect caused by the distinct adsorption sites (i.e. bridge, hollow or top). The orientation effects of Si-adsorbed graphene on electronic structure are greater than their Al analogous structures. We anticipate our finding herein, of low adatom concentration on graphene, to prompt re-examination of metal-graphene systems to account for the previously unnoticed but significant orientational effect that adds an additional degree of freedom to elemental adsorption on graphene. (C) 2015 Elsevier Ltd. All rights reserved.

Publication metadata

Author(s): Widjaja H, Altarawneh M, Jiang ZT, Yin CY, Goh BM, Mondinos N, Dlugogorski BZ

Publication type: Article

Publication status: Published

Journal: Materials & Design

Year: 2016

Volume: 89

Pages: 27-35

Print publication date: 05/01/2016

Online publication date: 21/09/2015

Acceptance date: 18/09/2015

ISSN (print): 0261-3069

ISSN (electronic): 1873-4197

Publisher: Elsevier

URL: http://dx.doi.org/10.1016/j.matdes.2015.09.111

DOI: 10.1016/j.matdes.2015.09.111

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