Abstract
Using molecular dynamics (MD) simulations, the frictional properties of the interface between graphene nanoflake and single crystalline diamond substrate have been investigated. The equilibrium distance between the graphene nanoflake and the diamond substrate has been evaluated at different temperatures. This study considered the effects of temperature and relative sliding angle between graphene and diamond. The equilibrium distance between graphene and the diamond substrate was between 3.34 Å at 0 K and 3.42 Å at 600 K, and it was close to the interlayer distance of graphite which was 3.35 Å. The friction force between graphene nanoflakes and the diamond substrate exhibited periodic stick-slip motion which is similar to the friction force within a graphene–Au interface. The friction coefficient of the graphene–single crystalline diamond interface was between 0.0042 and 0.0244, depending on the sliding direction and the temperature. Generally, the friction coefficient was lowest when a graphene flake was sliding along its armchair direction and the highest when it was sliding along its zigzag direction. The friction coefficient increased by up to 20% when the temperature rose from 300 K to 600 K, hence a contribution from temperature cannot be neglected. The findings in this study validate the super-lubricity between graphene and diamond and will shed light on understanding the mechanical behavior of graphene nanodevices when using single crystalline diamond as the substrate.
Highlights
Graphene has received considerable attention during the last decade, and it is considered as a suitable material for the nanoscale electronic devices mainly because of its excellent mechanical, thermal, and electronic properties [1,2,3,4,5]
In order to obtain the friction coefficient of the interface between the graphene nanoflake and the diamond substrate, a molecular model of a monolayer graphene nanoflake that is sliding over a single crystal diamond substrate has been created
Constant normal force on the graphene layer was applied by reducing the interfacial distance from the Constant normal force on the graphene layer was applied by reducing the interfacial distance from equilibrium distance
Summary
Graphene has received considerable attention during the last decade, and it is considered as a suitable material for the nanoscale electronic devices mainly because of its excellent mechanical, thermal, and electronic properties [1,2,3,4,5]. Diamond, which is a metastable allotrope of carbon, has the potential to be used as substrate without diminishing device functions [8] Both experiments and large-scale density functional theory (DFT) calculations have shown that when using diamond as the substrate, the most important electronic properties of graphene will be conserved, which include high current-carrying capacity [9,10]. In this work, a comprehensive evaluation of anisotropic frictional behavior of graphene nanoflake-diamond interface has been studied by considering the effects of chirality and temperature. Understanding the graphene flake–diamond interface properties is essential for the fabrication of graphene-based electronic transistors [29]
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