Abstract
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 (π) and Py (σ) 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 heterostructure varies from 546 to 427 mA h/g. For maximum Li confirmation, the volume expansion of these heterostructures 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.
Published Version
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