Two-dimensional B3P monolayer as a superior anode material for Li and Na ion batteries: a first-principles study

The pursuit for increasing storage capacities of metal ion batteries is directly linked with the search for technologically superior next generation electrode materials. In this context, ab-initio first-principles calculations provide the means for exploring and designing novel 2D materials that can enhance energy storage capacities. In this work, we employ density functional theory calculations to draw a rationale for graphene-like B3P monolayer which shows high dynamical, thermal and mechanical stability. Our calculations predict larger cohesive energies of 2D B3P monolayer as compared to the well-known 2D boron-phosphide and recently predicted borophosphene, indicating its easy experimental synthesis as a graphene-like monolayer. Using both DFT and the thermodynamic energy decomposition scheme, we show that B3P with large lattice parameters and intrinsic metallicity is a potentially excellent 2D material for applications in energy storage devices. The results of our first-principles calculations designate B3P as a superior anode material owing to its high theoretical capacity for both Li and Na ion batteries combined with good open-circuit voltages and low metal ion migration barriers for Li and Na ions. Furthermore, sustained metallicity and thermal stability under loaded intermediate metal ion content indicates B3P monolayer to be a promising 2D material for extending battery operating cycles. [Display omitted] •First principles studies of a graphene like B3P monolayer.•Dynamic and thermal stability along with large cohesive energy are assurances for experimental synthesis.•High theoretical capacity for Li ions and Na ions.•Superior attributes of B3P monolayer makes it a promising candidate for high performance 2D anode material.