Semi-metallic bilayer borophene for lithium-ion batteries anode material: A first-principles study

Rechargeable lithium-ion batteries are increasingly in demand in the social sciences and the economy. The search for high-performance anode materials with high specific capacity and good structural reversibility is a major challenge. In this work, we employ the first-principles calculations to investigate the possibility of a semi-metallic bilayer boron structure as the anode material for lithium-ion batteries. The results show that the Li32B88 structure has a theoretical storage capacity of 902 mAh g−1 and the open circuit voltage is 0.18–1.17 V. The material delivers high structural stability with small volume change ratio of 0.77% during lithiation process. Meanwhile, the indirect diffusion barrier of lithium-ion is 0.47 eV, which shows a fast charge and discharge ability. The theoretical findings in this work suggest that the semi-metallic bilayer borophene is a potential anode material candidate for lithium-ion batteries.