Site-dependent hydrogenation on graphdiyne

Abstract

Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in transistor electronics. In part due to the revolution created by graphene in materials science, there is a renewed interest in other possible graphene-like two-dimensional structures. Examples of these structures are graphynes and graphdiynes, which are two-dimensional structures, composed of carbon atoms in sp 2 and sp-hybridized states. Graphdiynes (benzenoid rings connecting two acetylenic groups) were recently synthesized and some of them are intrinsically nonzero gap systems. These systems can be easily hydrogenated and the relative level of hydrogenation can be used to tune the band gap values. We have investigated, using fully reactive molecular dynamics (ReaxFF), the structural and dynamics aspects of the hydrogenation mechanisms of graphdiyne membranes. Our results showed that the hydrogen bindings have different atom incorporation rates and that the hydrogenation patterns change in time in a very complex way. The formation of correlated domains reported to hydrogenated graphene is no longer observed in graphdiyne cases.

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

“…These full carbon nanomembranes have been theoretically predicted to yield highly promising properties for diverse applications, such as; anode material for metal-ion batteries 23,24 , hydrogen storage [25][26][27][28] , catalysts 29 , thermoelectricity 30,31 and nanotransistors [32][33][34][35] .…”

N-, B-, P-, Al-, As-, and Ga-graphdiyne/graphyne lattices: first-principles investigation of mechanical, optical and electronic properties

“…On the other side, porous atomic structures of graphdiyne nanosheets can facilitate the deformation upon the mechanical loading, which can help to design foldable and stretchable devices [29,30]. The porous lattices of graphdiyne/graphyne nanosheets also provide optimum conditions for the access to the active sites in these materials, favourable for the adatoms adsorption and diffusion, highly desirable for the design of next generation rechargeable metal-ion batteries [31][32][33], hydrogen storage systems [34,35] and catalysts [36]. Unlike the graphene, non-uniform sp and sp 2 carbon atomic types along with porous atomic structures of graphdiyne nanosheets, scatter the phonons and accordingly substantially suppress the thermal conductivity, which can suggest them as promising candidates to design carbon-based thermoelectric devices [37,38].…”

Nanodroplets Behavior on Graphdiyne Membranes

“…The materials science revolution created by the advent of graphene [1] has renewed the interest for other two-dimensional carbon allotropes, such as graphynes [2][3][4][5]. Graphyne is a generic name for a family of 2D carbon allotropes where acetylenic groups connect benzenoidlike rings, with the coexistence of sp and sp2 hybridized carbon atoms.…”

“…Graphdiynes can exist in many different configurations, the most common are known as α, β, and γ-graphdiynes (see Figure 1 for an example of γ-graphdiyne). They constitute a family of interesting class of membranes with uniformly distributed nanopores [5][6][7] that can be exploited for a variety of applications. They are one of the most stable nonnatural carbon allotropes and some structures have been already experimentally realized [6].…”