The unique structural characteristics make the 2D materials potential candidates for designing negative electrodes for rechargeable energy storage devices. Here, by employing density functional theory (DFT) calculations, we study the precise viability of using Si₂BN, a graphene-like 2D material, as a high-capacity anode material for Mg-ion battery (MIB) application. The favorable Mg-adsorption sites with maximum possible coverage effect are explored in detail. It is found that the Si₂BN sheet can be adsorbed to a configuration of Mg₈Si₁₆B₈N₈, which proposes a theoretical capacity of 647.896 mA h g^–1 for divalent Mg²⁺-ion battery applications. The average open-circuit voltage of 0.6–0.7 V and intercalation migration energy barrier in the range of 0.08–0.35 eV make Si₂BN one of the most promising anode materials for MIB applications. The porous Si₂BN with high structural stability and metallic electronic structures along with the low Mg²⁺-ion migration barrier energies predict high electron and Mg-ion conductivity, ensuring fast charge/discharge cyclic performance. The above-mentioned findings validate that the Si₂BN sheet can work as an excellent high-performance anode material for MIBs.

中文翻译：

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Si ₂ BN纳米片作为镁离子电池负极材料的密度泛函理论研究

独特的结构特性使2D材料成为设计可充电储能装置负极的潜在材料。在这里，通过使用密度泛函理论（DFT）计算，我们研究了使用类石墨烯2D材料Si ₂ BN作为用于Mg离子电池（MIB）应用的高容量负极材料的精确可行性。详细探讨了具有最大可能覆盖作用的有利的Mg吸附位点。结果发现，Si ₂ BN片可以吸附成Mg ₈ Si ₁₆ B ₈ N ₈的构型，这表明二价Mg ²⁺的理论容量为647.896 mA hg ^–1离子电池的应用。Si ₂ BN的平均开路电压为0.6-0.7 V，插层迁移能垒为0.08-0.35 eV，使它成为MIB应用中最有希望的阳极材料之一。具有高结构稳定性和金属电子结构的多孔Si ₂ BN以及低Mg ²⁺离子迁移势垒能可预测高电子和Mg离子电导率，从而确保快速的充电/放电循环性能。上述发现证实，Si ₂ BN片可以作为MIB的出色高性能阳极材料。