Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene

doi:10.1088/1674-1056/25/3/037305

Abstract We have studied the structural and optical properties of semi-fluorinated bilayer graphene using density functional theory. When the interlayer distance is 1.62 Å, the two graphene layers in AA stacking can form strong chemical bonds. Under an in-plane stress of 6.8 GPa, this semi-fluorinated bilayer graphene becomes the energy minimum. Our calculations indicate that the semi-fluorinated bilayer graphene with the AA stacking sequence and rectangular fluorinated configuration is a nonmagnetic semiconductor (direct gap of 3.46 eV). The electronic behavior at the vicinity of the Fermi level is mainly contributed by the p electrons of carbon atoms forming C=C double bonds. We compare the optical properties of the semi-fluorinated bilayer graphene with those of bilayer graphene stacked in the AA sequence and find that the semi-fluorinated bilayer graphene is anisotropic for the polarization vector on the basal plane of graphene and a red shift occurs in the [010] polarization, which makes the peak at the low-frequency region located within visible light. This investigation is useful to design polarization-dependence optoelectronic devices.

Keywords: bilayer graphene fluorinated configuration optical properties density functional theory

Received: 25 May 2015
Revised: 23 September 2015
Accepted manuscript online:

PACS:	73.22.Pr	(Electronic structure of graphene)
	78.67.Wj	(Optical properties of graphene)
	63.22.Rc	(Phonons in graphene)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the Program of Educational Commission of Heilongjiang Province, China (Grant No. 12541131).

Corresponding Authors: Xiao-Jiao San
E-mail: sanxj@hit.edu.cn

Cite this article:

Xiao-Jiao San(伞晓娇), Bai Han(韩柏), Jing-Geng Zhao(赵景庚) Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene 2016 Chin. Phys. B 25 037305

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