ABSTRACT
Exploring the hydrophobicity of robust conductors is significant for electronic devices to simultaneously be used in a wet environment and extreme conditions. However, a combination of conductivity, strong mechanical properties, and hydrophobicity in one material is hindered by the inherent features of the materials. A new kind of robust hydrophobic conductor is designed in transition-metal diborides (TMdBs: TiB2, ZrB2, and HfB2) to break through this challenge. The results calculated by density functional theory indicate that high hardness comes from high shear and bulk modulus, which is consistent with experimental results (TiB2, 25.0 GPa; ZrB2, 17.5 GPa; HfB2, 21.5 GPa). The theoretical calculated results reveal that edge sides have a lower surface energy than basal plane (001) in TMdBs. Hence, the edge sides are exposed with a needle-like morphology in TMdBs. Moreover, needle-like surfaces exhibiting hydrophobicity have water contact angles of 132.0° (TiB2), 116.8° (ZrB2), and 114.0° (HfB2). The hydrophobicity arises from a lower surface free energy of edge sides in TMdBs and a rough surface that reduces the contact area of water and a solid. This work develops a new kind of robust functional material in TMdBs.
