Within the framework of stochastic reactive molecular dynamics simulations a statistical method for generating fluorinated graphene structures with desirable fluorine distribution is developed. Electronic transport properties of fluorinated graphene in a wide range of functionalization degrees and system ordering are investigated. A strong correlation between irregularities in fluorine distribution and electronic properties is found. In particular, proposed consideration allows for the reproduction of both the experimentally observed electron–hole asymmetry in transport properties of fluorinated graphene and a recently revealed conductivity peak at 10% fluoride content.

中文翻译：

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氟图案对氟化石墨烯中电子输运的影响

在随机反应分子动力学模拟的框架内，开发了一种统计方法，用于生成具有所需氟分布的氟化石墨烯结构。研究了氟化石墨烯在各种官能度和系统有序性方面的电子输运性质。发现氟分布的不规则性与电子性质之间有很强的相关性。特别是，建议的考虑因素允许重现实验观察到的氟化石墨烯的传输性质中的电子-空穴不对称性和最近发现的氟含量为10％时的电导率峰值。