Exploring the potential of carbon and boron nitride integrated biphenyl frameworks as promising anode materials for high-performance Li-ion and Na-ion batteries: A comprehensive first-principles investigation

Abstract

A protocol of evaluating 2D anode materials that was applied in our previous study has been refined. With the updated Li/Na potential profiles, the two-dimensional biphenyl network (BPN_C) and its isoelectronic structure, boron nitride (BPN_BN), were comprehensively investigated as potential anode materials. The electronic properties, the mechanic strength and the storage capacities were computed accordingly. The band structure results show that the BPN_C and BPN_BN exhibit the nature of conductor and wide-band semi-conductor, respectively. The calculated mechanic strengths of BPN_BN and BPN_C are competent for anode materials. The storage capacities of BPN_C and BPN_BN were addressed by means of the stepwise binding energies (Ead2) and ab initio molecular dynamic simulations. Higher storage capacities were identified as compared with those of the graphene structure. Furthermore, the calculated open-circuit voltages (OCVs) for both BPN_C and BPN_BN can meet the requirements of adequate anode materials. Finally, the diffusivities of Li/Na atoms on the surface of BPN_C and BPN_BN were investigated and found to be suitable for the application as anodes. Our results suggest that the BPN structures can be used as potential anode materials for both LIBs and SIBs.