Enhancement of the Stability of Fluorine Atoms on Defective Graphene and at Graphene/Fluorographene Interface

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• 作者：Zhimin Ao ; Quanguo Jiang ; Shuang Li ; Hao Liu ; Francois M. Peeters ; Sean Li ; Guoxiu Wang
• 刊名：ACS Applied Materials & Interfaces
• 出版年：2015
• 出版时间：September 9, 2015
• 年：2015
• 卷：7
• 期：35
• 页码：19659-19665
• 全文大小：331K
• ISSN：1944-8252

文摘

Fluorinated graphene is one of the most important derivatives of graphene and has been found to have great potential in optoelectronic and photonic nanodevices. However, the stability of F atoms on fluorinated graphene under different conditions, which is essential to maintain the desired properties of fluorinated graphene, is still unclear. In this work, we investigate the diffusion of F atoms on pristine graphene, graphene with defects, and at graphene/fluorographene interfaces by using density functional theory calculations. We find that an isolated F atom diffuses easily on graphene, but those F atoms can be localized by inducing vacancies or absorbates in graphene and by creating graphene/fluorographene interfaces, which would strengthen the binding energy of F atoms on graphene and increase the diffusion energy barrier of F atoms remarkably.