Two-dimensional Dirac semimetal OD-BC3 as a high-performance anode for Li-, Na-, and K-ion batteries

Abstract

The development of anode materials that integrate high electronic conductivity with efficient alkali-metal-ion storage capability is essential for advancing rechargeable batteries. In this study, a novel two-dimensional boron-carbon Dirac semimetal with a buckled monolayer structure, denoted as OD-BC3 (Octagonal-Dodecagonal BC3), is theoretically designed via first‑principles calculations. The proposed structure inherits the high conductivity and open macroporous channels of its parent material (BODG), while the incorporation of electron-deficient boron active sites significantly enhances ion adsorption. OD-BC 3 demonstrates favorable kinetic, thermodynamic, and mechanical stability, alongside intrinsic Dirac semimetallic characteristics. As a multi-ion anode, it achieves high theoretical capacities of 1430, 1180, and 1144 mAh•g⁻¹ for Li⁺, Na⁺, and K⁺, respectively, coupled with low diffusion barriers (0.14 ~ 0.26 eV) and low open-circuit voltage (0.38 ~ 0.61 V).Moreover, it exhibits excellent interfacial compatibility with common electrolyte solvents. This work provides valuable theoretical insights for the rational design of high-performance anode materials for next-generation batteries.