Electronic level modelling of graphene-borophene lateral heterostructures as anodes in Li-ion batteries

Abstract

Covalent stitching of dissimilar semi-infinite two-dimensional (2D) nanosheets as the lateral heterostructures is relatively rare due to the various challenges involved in the experimental synthesis. In this study, we have integrated the graphene and borophene monolayers and created a series of lateral heterostructures inspired by their recent experimental synthesis. Further, we have systematically explored the geometrical, thermal, mechanical properties and electronic structure of these lateral heterostructures using the density functional theory calculations. Results authenticate that graphene and borophene lateral heterostructures (GBLHs) are dynamically and thermally stable. Further, they exhibit anisotropic mechanical properties including the negative Poisson's ratio. Electronic structure calculations reveal that the GBLHs can be classified as either semi-metals or metals and the conductivity depending on the width of the graphene and borophene chains comprises the heterostructure. Further, massless Dirac fermions and anisotropic high hole and electron mobilities are the prominent electronic features of the semi-metallic GBLHs. Finally, we have investigated the application potentials of GBLHs as the anode materials for lithium-ion rechargeable batteries (LIBs). Computed results illustrate that the GBLHs can serve as potential anode materials in the LIBs with intriguing features like metallicity, optimal adsorption energies, low diffusion barrier, enhanced specific storage capacity (1394.5 mA h g−1) and an average open circuit voltage (∼0.52 eV).