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

Hantarto Widjaja, Zhong Tao Jiang, Mohammednoor Altarawneh, Chun Yang Yin, Bee Min Goh, Nicholas Mondinos, Amun Amri, Bogdan Z. Dlugogorski

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)65-72
Number of pages8
JournalApplied Surface Science
Volume373
Issue numberJune
Early online date15 Dec 2015
DOIs
Publication statusPublished - 15 Jun 2016
Externally publishedYes

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