Electronic and Magnetic Properties of Fluorinated Graphene with Different Coverage of Fluorine

被引：139
作者：
Liu, H. Y. [5 ]
Hou, Z. F. [3 ]
Hu, C. H. [1 ,2 ]
Yang, Y. [4 ]
Zhu, Z. Z. [1 ,2 ,6 ]
机构：
[1] Xiamen Univ XMU, Dept Phys, Xiamen 361005, Peoples R China
[2] Xiamen Univ XMU, Inst Theoret Phys & Astrophys, Xiamen 361005, Peoples R China
[3] Xiamen Univ XMU, Dept Elect Sci, Xiamen 361005, Peoples R China
[4] Xiamen Univ XMU, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
[5] Jimei Univ, Sch Sci, Xiamen 361021, Peoples R China
[6] Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 34期
关键词：
TOTAL-ENERGY CALCULATIONS;
D O I：
10.1021/jp303279r
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have studied the electronic and magnetic properties of fluorinated graphene with different coverage of fluorine using first-principles calculations based on the density functional theory. The atomic structures, adsorption energies, and electronic structures of fluorinated graphene are investigated. Our results show that the electronic and magnetic properties of fluaorinated graphene sheet exhibit strong dependence on the degree of fluaorination. A precise adsorption of fluorine enables a tuning of the band gap from 0 to similar to 3.13 eV as well as a transformation from nonmagnetic semimetal to nonmagnetic/magnetic metal, or to magnetic/nonmagnetic semiconductor. Therefore, our study suggests that the property of graphene can be modified by absorbing different amounts of fluorine.
引用
收藏
页码：18193 / 18201
页数：9
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