BC2N/graphene heterostructures as anode materials with improved performance for lithium-ion batteries

Abstract

To meet the increasing demands of the energy storage market, it is imperative to explore and design high-performance anode materials for lithium-ion batteries (LIBs). In this study, we present six types of heterostructures that integrate graphene with BC₂N-II and BC₂N-III sheets to explore the electrochemical properties of BC₂N/graphene systems as potential anode materials for LIBs. Notably, unlike the original BC₂N-II and BC₂N-III sheets, which are incapable of adsorbing Li, our findings demonstrate that Li atoms can indeed be effectively adsorbed onto the BC₂N/graphene heterostructures. Furthermore, the III-HN and III-HH types of heterostructures exhibit significantly enhanced capacity of 414 mAh g⁻¹ along with a minimal energy barrier of 0.13 eV. All the evaluated systems exhibit voltages that completely adhere to the current standards for battery anode material applications. This work offers a theoretical framework for designing viable anode materials featuring heterostructures tailored for LIB applications, offering a practical approach to enhance the performance of pristine materials as anodes. This positions BC₂N-II/graphene and BC₂N-III/graphene as promising candidates for the future developments of lithium-ion battery technology.