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Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects

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

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Abstract

Elemental adsorption on graphene offers an effective procedure in fine-tuning electronic and mechanical properties of graphene. The effects of dopants depend on adsorption site, the degree of coverage as well as on the configuration of the deployed supercell. In this contribution, the density functional theory (DFT) calculations were performed to investigate the electronic structures of F and Cl adsorption (double sided, top site) on graphene in terms of adsorption orientation, atomic ratios, i.e., from C:F/Cl = 18:2 to C:F/Cl = 2:2. Despite being members of the halogens group, F- and Cl-adsorbed on graphene show contrasting trends. F is adsorbed to graphene more strongly than Cl. F favours full and 25% adsorption coverage, while Cl favours 25% coverage. Both F and Cl cases open band gap (at Fermi energy) at certain atomic concentration coverage, but none creates magnetization. (C) 2015 Elsevier B.V. All rights reserved.

Publication metadata

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

Publication type: Article

Publication status: Published

Journal: Applied Surface Science

Year: 2016

Volume: 373

Pages: 65-72

Print publication date: 15/06/2016

Online publication date: 12/12/2015

Acceptance date: 07/12/2015

ISSN (print): 0169-4332

ISSN (electronic): 1873-5584

Publisher: Elsevier

URL: http://dx.doi.org/10.1016/j.apsusc.2015.12.061

DOI: 10.1016/j.apsusc.2015.12.061

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