Identification of Borophosphene/graphene heterostructure as anode for Li-ion Batteries and its origin

The development of two-dimensional (2D) material or heterostructure as an anode material is necessary to enhance the electrochemical performance of Li-ion batteries (LIBs) but finding the correct combination is a challenge. In the present work, using First principles study, we have proposed borophosphene (BP-ML) and graphene-based multilayer heterostructure as a possible anode material. We have found that BP-ML and graphene-based heterostructure are conductive in nature. Here, we have also investigated the role of Pz (pi) and Py (sigma) atomic orbital bands of BP-ML and graphene. On Li intercalation, charge transfer is mainly site and interface definitely which helps to improve the specific capacity. The specific capacity of the proposed hetero-structure varies from 546 to 427 mA h/g. For maximum Li confirmation, the volume expansion of these het-erostructures is about 14-16%. The presence of graphene helps to maintain the open-circuit voltage (OCV) of heterostructure on an average 0.7 V. Also, helps to support the diffusion barrier energy in the range of 0.27-0.71 eV. This proposed 2D heterostructure could be the future material for the LIB's anode material.