Two-dimensional Be2Al and Be2Ga monolayer: anti-van’t Hoff/Le Bel planar hexacoordinate bonding and superconductivity

Abstract

Because of the electron deficiency of boron, a triangular network with planar hexacoordination is the most common structural and bonding property for isolated boron clusters and two-dimensional (2D) boron sheets. However, this network is a rule-breaking structure and bonding case for all other main-group elements. Herein, the Be₂M (M = Al and Ga) 2D monolayer with P6/mmm space group was found to be the lowest-energy structure with planar hexacoordinate Be/Al/Ga motifs. More interestingly, Be₂Al and Be₂Ga were observed to be intrinsic phonon-mediated superconductors with a superconducting critical temperature (T_c) of 5.9 and 3.6 K, respectively, where compressive strain could further enhance their T_c. The high thermochemical and kinetic stability of Be₂M make a promising candidate for experimental realization, considering its high cohesive energy, absence of soft phonon modes, and good resistance to high temperature. Moreover, the feasibility of directly growing Be₂M on the electride Ca₂N substrate was further demonstrated, where its intriguing electronic and superconducting properties were well maintained in comparison with the freestanding monolayer. The Be₂M monolayer with rule-breaking planar hexacoordinate motifs firmly pushes the ultimate connection of the “anti-van’t Hoff/Le Bel” structure with promising physical properties.