Wettability of boron monolayer using molecular dynamics simulation method

Over the past years, two-dimensional materials such as graphene, phosphorene, silicene, and boron-nitride have attracted the attention of many researchers. After the successful synthesis of graphene, due to its many new applications, researches began to produce nanosheets from other elements, and among these elements, boron was one of the options. In the periodic table of elements, boron is ahead of carbon and after beryllium, which exhibits metallic and non-metallic properties. The two-dimensional boron sheets called borophene are one of the allotropes of this element that reaches their stable and single-layer structure by forming triangular lattice and the carbon like SP2 hybridization. Since boron is carbon’s neighbour, so it is expected that two-dimensional boron sheets would have properties close to graphene. Here, we investigate the wettability of the borophene mono-layer surface by calculating contact angle of the water and the surface of the sheet by using the molecular dynamics simulation method. According to the measurements obtained from this simulation, the contact angle is approximately 131 degrees, indicating that such a structure is hydrophobic. Also, the effect of diameter of nanodroplet on the surface contact angle has been studied.