Enhancement of the Stability of Fluorine Atoms on Defective Graphene and at Graphene/Fluorographene Interface
Enhancement of the Stability of Fluorine Atoms on Defective Graphene and at Graphene/Fluorographene Interface
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DOI：
10.1021/acsami.5b04319
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发表时间：
2015-09-09
影响因子：
9.5
通讯作者：
Wang, Guoxiu
中科院分区：
文献类型：
--
作者：
Ao, Zhimin;Jiang, Quanguo;Wang, Guoxiu
氟化石墨烯是石墨烯的重要衍生物之一，在光电和光子纳米器件方面具有巨大的应用潜力。然而，氟化石墨烯上的F原子在不同条件下的稳定性仍然不清楚，这对于保持氟化石墨烯的期望性能至关重要。在这项工作中，我们调查的原始石墨烯，石墨烯与缺陷，并在石墨烯/氟石墨烯界面的F原子的扩散，通过使用密度泛函理论计算。研究发现，孤立的F原子容易在石墨烯上扩散，但这些F原子可以通过引入空位或吸附在石墨烯上以及通过产生石墨烯/氟石墨烯界面而局域化，这将增强F原子在石墨烯上的结合能，显著提高F原子的扩散能垒。
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.