arXiv subjects

Alexander V. Okotrub

Publications and source records attributed to Alexander V. Okotrub.

2 recordsLinked to original sources

arXiv2020

Fluorine patterning of graphene: Effects of fluorine content and temperature

In this paper we present a successful approach for the generation of partially fluorinated graphene structures. A computationally simple model optimized on a large DFT dataset quickly and precisely predicts experimentally observed structures. From the analysis of the structural diversity of fluorinated graphene in a wide range of synthesis temperatures, the general structural patterns are identified and the conditions for their achievement are determined. In addition, to facilitate further studies of fluorinated graphene, we present a ready-to-use GenCF code that implements the described structure generator.

cond-mat.mtrl-sci↗

arXiv2019

Effect of fluorine patterns on electronic transport in fluorinated graphene

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

cond-mat.mtrl-sci↗