A first-principles study of functionalization effects on mechanical stability and electronic structure of Mo2B2 monolayers

Abstract

The 2D transition metal borides (MBenes) have attracted extensive attention due to their excellent physical and chemical properties. In this paper, the structural stability, mechanical properties and electronic structures of functionalized Mo2B2 monolayers are investigated. Compared with the experimentally synthesized orthogonal Mo2B2, the hexagonal and tetragonal Mo2B2 have higher stability. Functionalization improves the structural stability, mechanical properties and electronic structures of hexagonal and tetragonal Mo2B2. Especially, after O-functionalized, hexagonal Mo2B2 realizes the transition from metal to semiconductor when considering the spin–orbit coupling effect. We hope that these findings will further promote the application and development of MBenes in the future.