TY - JOUR
T1 - Double-sided F and Cl adsorptions on graphene at various atomic ratios
T2 - Geometric, orientation and electronic structure aspects
AU - Widjaja, Hantarto
AU - Jiang, Zhong Tao
AU - Altarawneh, Mohammednoor
AU - Yin, Chun Yang
AU - Goh, Bee Min
AU - Mondinos, Nicholas
AU - Amri, Amun
AU - Dlugogorski, Bogdan Z.
N1 - Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2016/6/15
Y1 - 2016/6/15
N2 - 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.
AB - 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.
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U2 - 10.1016/j.apsusc.2015.12.061
DO - 10.1016/j.apsusc.2015.12.061
M3 - Article
AN - SCOPUS:84963753955
SN - 0169-4332
VL - 373
SP - 65
EP - 72
JO - Applied Surface Science
JF - Applied Surface Science
ER -