Surface Energy of Bilayer Graphene Intercalated by Donor and Acceptor Atoms
摘要
Surface energy is an important characteristic that determines properties such as wettability, adhesion, as cohesion. In turn, wettability plays the key role in the deposition of contacts and solders on the surface. Layered carbon materials are wetted poorly by metals and their alloys, which imposes serious limitations on their use in new-generation micro- and nanoelectronics. For this reason, the investigation of the possibility to control the surface energy of graphene and graphene-like materials is a topical problem nowadays. In this study, the surface energy of pure and intercalated bilayer graphene is obtained using first principles calculations. The intercalation by donor (K, Ca) and acceptor (Br2) atoms (molecules) is considered. It is shown that the surface energy of bilayer graphene intercalated by donor-type atoms increases, while the use of acceptor-type molecules as intercalators reduces the surface energy. The results of this study make it possible to approach the solution to the problem of low wettability of layered carbon material surface and paves the way to a wide spectrum of applicability of these materials in modern electronic devices (including flexible electronics).