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. 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. 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: 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)