A novel two-dimensional main group metal organic framework Ga3C6N6 as a promising anode material for Li/Na-Ion batteries

Two-dimensional (2D) metal organic framework (MOF) materials have aroused widespread research interest as a consequence of their fascinating structures and potential applications. However, most of MOFs are composed of transition-metal coordinated to organic ligands. Herein we report a novel 2D conductive main group MOF constructed from gallium and hexaaminobenzene (HAB) organic ligand, namely Ga3C6N6. Interestingly, we find that Ga3C6N6 monolayer indicates inherently high degree of thermodynamical stability and good conductivity. Moreover, we systematically explored its potential as anode materials for Li-ion batteries (LIBs) and Na-ion batteries (NIBs) by carrying out first-principles calculations. Further results reveal that Ga3C6N6 monolayer possesses good comprehensive performance with strong adsorption energies, low diffusion barriers, moderate average open circuit voltages as well as high theoretical specific capacities. Therefore, Ga3C6N6 is considered as a promising anode material for LIBs and NIBs.