Ao Zhimin, Jiang Quanguo, Li Shuang, Liu Hao, Peeters Francois M, Li Sean, Wang Guoxiu
Centre for Clean Energy Technology, School of Mathematical and Physical Sciences, University of Technology Sydney , P.O. Box 123, Broadway, Sydney, New South Wales 2007, Australia.
College of Mechanics and Materials, Hohai University , Nanjing 210098, China.
ACS Appl Mater Interfaces. 2015 Sep 9;7(35):19659-65. doi: 10.1021/acsami.5b04319. Epub 2015 Aug 28.
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.
氟化石墨烯是石墨烯最重要的衍生物之一，已发现在光电子和光子纳米器件中具有巨大潜力。然而，氟化石墨烯中氟原子在不同条件下的稳定性，对于维持氟化石墨烯所需性能至关重要，但目前仍不清楚。在这项工作中，我们通过密度泛函理论计算研究了氟原子在原始石墨烯、有缺陷的石墨烯以及石墨烯/氟化石墨烯界面上的扩散情况。我们发现，孤立的氟原子在石墨烯上容易扩散，但通过在石墨烯中引入空位或吸附质以及创建石墨烯/氟化石墨烯界面，可以使这些氟原子定位，这将增强氟原子与石墨烯之间的结合能，并显著提高氟原子的扩散能垒。
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