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

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

中国物理B ›› 2016, Vol. 25 ›› Issue (3): 37305-037305.doi: 10.1088/1674-1056/25/3/037305

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

Xiao-Jiao San(伞晓娇), Bai Han(韩柏), Jing-Geng Zhao(赵景庚)

1. Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China;
2. Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin 150080, China;
3. College of Electrical & Electronic Engineer, Harbin 150080, China

收稿日期:2015-05-25 修回日期:2015-09-23 出版日期:2016-03-05 发布日期:2016-03-05
通讯作者: Xiao-Jiao San E-mail:sanxj@hit.edu.cn
基金资助:
Project supported by the Program of Educational Commission of Heilongjiang Province, China (Grant No. 12541131).

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

Xiao-Jiao San(伞晓娇)¹, Bai Han(韩柏)^2,3, Jing-Geng Zhao(赵景庚)¹

1. Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China;
2. Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin 150080, China;
3. College of Electrical & Electronic Engineer, Harbin 150080, China

Received:2015-05-25 Revised:2015-09-23 Online:2016-03-05 Published:2016-03-05
Contact: Xiao-Jiao San E-mail:sanxj@hit.edu.cn
Supported by:
Project supported by the Program of Educational Commission of Heilongjiang Province, China (Grant No. 12541131).

摘要/Abstract

摘要： 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.

关键词: bilayer graphene, fluorinated configuration, optical properties, density functional theory

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.

Key words: bilayer graphene, fluorinated configuration, optical properties, density functional theory

中图分类号: (Electronic structure of graphene)

73.22.Pr

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)

伞晓娇, 韩柏, 赵景庚. Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene[J]. 中国物理B, 2016, 25(3): 37305-037305.

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[J]. Chin. Phys. B, 2016, 25(3): 37305-037305.

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

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

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