Stability, defect and electronic properties of graphane-like carbon-halogen compounds

doi:10.1088/1674-1056/20/11/118101

Abstract We perform first-principles total energy calculations to investigate the stabilities and the electronic structures of graphane-like structures of carbon-halogen compounds, where the hydrogen atoms in the graphane are substituted by halogen atoms. Three halogen elements, fluorine (F), chlorine (Cl) and bromine (Br), are considered, and the graphane-like structures are named as CF, CCl and CBr, respectively. It is found that for the single-atom adsorption, only the F adatom can be chemically adsorbed on the graphene. However, the stable graphane-like structures of CF, CCl and CBr can form due to the interaction between the halogen atoms. The carbon atoms in the stable CF, CCl and CBr compounds are in the sp³ hybridization, forming a hexagonal network similar to the graphane. The electronic band calculations show that CF and CCl are semiconductors with band gaps of 3.28 eV and 1.66 eV, respectively, while CBr is a metal. Moreover, the molecular dynamics simulation is employed to clarify the stabilities of CF and CCl. Those two compounds are stable at room temperature. A high temperature (≥1200 K) is needed to damage CF, while CCl is destroyed at 700 K. Furthermore, the effects of a vacancy on the structure and the electronic property of CF are discussed.

Keywords: graphene graphane electronic properties first-principles

Received: 02 December 2010
Revised: 16 June 2011
Accepted manuscript online:

PACS:	81.05.Zx	(New materials: theory, design, and fabrication)
	81.05.ue	(Graphene)
	73.22.Pr	(Electronic structure of graphene)
	63.20.dk	(First-principles theory)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10874089), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK2008398), and the Foundation of Jiangsu Innovation Program for Graduate Education, China (Grant No. CX08B 005Z).

Cite this article:

Lu Di(陆地), Yang Yu-Rong(杨玉荣), Xiao Yang(肖杨), and Zhang Xiao-Yu(张晓禹) Stability, defect and electronic properties of graphane-like carbon-halogen compounds 2011 Chin. Phys. B 20 118101

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Stability, defect and electronic properties of graphane-like carbon-halogen compounds

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