In the world of two-dimensional (2D) materials, various Borophene allotropes have gained significant attention for their remarkable specific capacity. However, the instability of monolayers has challenged experimental investigations of innovative approaches. Due to this limitation, in this work, graphene was investigated as a sublayer with the aim of providing stability to the β₁₂-borophene monolayer. This study delves into the potential of a novel β₁₂-borophene/graphene (β₁₂-B/G) van der Waals (vdW) heterostructure using Quantum Espresso software based on vdW-corrected density functional theory. Our investigation includes exploring thermal and dynamical stability, adsorption energy, open circuit voltage, specific capacity, and diffusion barrier energy properties. Impressively, the calculated specific capacity reached 907 mAh/g, outperforming other 2D materials and heterostructures. The combination of a graphene layer not only ensures dynamical stability but also provides the adsorption energy of lithiumon the β₁₂-borophene layer, simultaneously decreasing the diffusion barrier energy in comparison with the β₁₂-borophene monolayer. The calculated open circuit voltage falls in the range 0.08–1.09 V, rendering it suitable for an overall average commercial voltage. For the borophene layer, the computed diffusion barrier energies are approximately 0.52 and 0.78 eV. Collectively, these findings underscore the potential of theβ₁₂-B/G heterostructure as an advanced anode material for lithium-ion batteries.

中文翻译：

---

β12-硼烯/石墨烯异质结构作为高性能锂离子电池负极材料


在二维（2D）材料领域，各种硼吩同素异形体因其卓越的比容量而受到广泛关注。然而，单层细胞的不稳定性对创新方法的实验研究提出了挑战。由于这一限制，在这项工作中，石墨烯作为亚层进行了研究，目的是为 β ₁₂ -硼吩单层提供稳定性。本研究使用基于 vdW- 的 Quantum Espresso 软件深入探讨了新型 β ₁₂ -硼烯/石墨烯 (β ₁₂ -B/G) 范德华 (vdW) 异质结构的潜力修正的密度泛函理论。我们的研究包括探索热稳定性和动态稳定性、吸附能、开路电压、比容量和扩散势垒能特性。令人印象深刻的是，计算出的比容量达到了 907 mAh/g，优于其他二维材料和异质结构。石墨烯层的组合不仅保证了动力学稳定性，还提供了β ₁₂ -硼烯层上锂的吸附能，同时与β ₁₂ 相比降低了扩散势垒能-硼烯单层。计算出的开路电压在 0.08-1.09 V 范围内，使其适合总体平均商用电压。对于硼烯层，计算出的扩散势垒能量约为 0.52 和 0.78 eV。总的来说，这些发现强调了β ₁₂ -B/G异质结构作为锂离子电池先进负极材料的潜力。