Ab initio study of P-doped borocarbonitride nanosheet as anode material for Li-ion and Na-ion batteries

Abstract Borocarbonitride nanosheet (BCNNS), a derivative of the 2D graphene nanosheet, have attracted much interest owing to their structural, electronic, electrochemical and gas sensing properties in recent years. In this study, first-principles simulations were carried out using the GGA-PBE functional to investigate electrochemical properties of Li-ion and Na-ion storage batteries (LIBs and NIBs) for three different phosphorus-doped borocarbonitride nanosheets (P-doped BCNNS) as anode materials which were constructed by substituting one carbon, nitrogen and boron atom by one phosphorus atom at random positions within this nanosheet. The optimized Li and Na adsorption sites are standardized and the ion adsorbed structures are found to maintain good electrical conductivity. Besides, the theoretical specific capacities are much higher than commercial graphite electrode for three doped structures. Also, the average open-circuit voltage values indicate the practicability of this anode material. All the above-mentioned results highly suggest that P-doped BCNNS can be a promising anode material for both LIBs and NIBs.