Investigation wettability of borophene surface: A reactive molecular dynamics simulation approach

Abstract

Borophene was first introduced in 1998, attracting significant interest due to its mechanical, optical, and electrical properties. This intrigue has prompted researchers to not only explore theoretical aspects but also to pursue experimental synthesis of borophene. Despite the significance of borophene, the wettability of borophene remains an underexplored area. Therefore, in the present work, we have tried to study the wettability characteristics of borophene through reactive molecular dynamics simulations. Our findings showed that the borophene surface exhibits hydrophobic and anisotropic behavior. The macroscopic contact angle was investigated by simulating various nanodroplets with different numbers of water molecules, resulting in contact angles of 134.63˚ and 131.84˚ along the zigzag and the armchair directions, respectively. To further analyze the arrangement of water molecules within the droplets, the contour maps of the density were generated. These maps, along with the density profile diagrams, showed that the water droplets are located at a distance of 4 Å away from the borophene surface. Additionally, other factors influencing wetting behavior, such as the number of hydrogen bonds and center of mass changes of the nanodroplets were examined.