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.

硼碳氮化物纳米片（BCNNS）是2D石墨烯纳米片的衍生物，近年来由于其结构，电子，电化学和气体传感特性而引起了人们的极大兴趣。在这项研究中，使用GGA-PBE功能进行了第一性原理模拟，以研究三种不同的磷掺杂硼碳氮化物纳米片（P掺杂BCNNS）的锂离子和钠离子蓄电池（LIB和NIB）的电化学性能。作为阳极材料，其通过在该纳米片内的随机位置上用一个碳，氮和硼原子取代一个磷原子而构成。对优化的Li和Na吸附位点进行了标准化，发现离子吸附的结构保持了良好的导电性。除了，对于三种掺杂结构，理论比容量比商业石墨电极高得多。同样，平均开路电压值表明该负极材料的实用性。所有以上提到的结果都强烈表明，掺P的BCNNS可以成为LIB和NIB的有希望的阳极材料。