The physical performance of a heterostructure is strongly
influenced
by the adhesion properties. The study of adhesion properties between
graphene and diamond lattice is an inescapable issue in the development
of diamond-based graphene multifunctional nanodevices. Herein, a series
of adhesion intensities have been theoretically examined, and the
optimum facet of diamond and theoretically recommended orientation
angle were obtained, respectively. Moreover, the atomistic peeling
behavior and the effect of three typical graphene topological defects
on adhesion intensity were explored. The study demonstrated that the
presence of double-vacancy defects impairs the adhesion strength due
to the reduction of the contact area. In contrast, the presence of
Stone-Wales defects is conducive to enhancing the adhesion strength.
Interestingly, the effect of single-vacancy defects mainly depends
on the delicate competition between single-atom removal and single-atom
attraction enhancement. Meanwhile, the effects of diamond surface
morphology on graphene adhesion were systematically elaborated by
the modeling of one-dimensional and two-dimensional surfaces, and
randomly rough surfaces. The adhesion details of graphene on regularly
tunable diamonds were explored, and the relations of adhesion intensity
and graphene morphology with the random roughness of a diamond surface
were further revealed in depth. Since the mechanical and electrical
performance of a graphene–diamond heterostructure is sensitively
influenced by the adhesion intensity, our findings provide insight
into the substrate design of graphene–diamond hybrid devices.
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