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<p>Our daily life is deeply intertwined with portable electronic devices, which become essential for communication and entertainment, such as laptops and mobile phones. To facilitate their operation, in this work, we focus on two-dimensional monolayer SnN<sub>3</sub> as an anode component for metal-ion battery applications using density functional theory (DFT). Computational simulations can provide insights into crucial parameters like adsorption energy, storage capacities, electronic conductivity, voltage profile, and energy barriers for ion diffusion. The SnN<sub>3</sub> monolayer reveals excellent dynamic, thermal, and mechanical stability, as a potential anode material for sodium-ion batteries (SIBs) with a high theoretical storage capacity of 333.47&#xa0;mA hg<sup>−1</sup>, a low average open-circuit voltage of 0.31&#xa0;V, and a low diffusion barrier of 0.035&#xa0;eV. Notably, at a maximum concentration of Na<sup>+</sup>, the in-plane lattice parameter changes by only 1.3%, indicating minimal structural deformation and suggesting excellent stability during charge/discharge cycles. These findings indicate that the SnN<sub>3</sub> monolayer is a potential Na host material for rechargeable SIBs and provides a valuable pathway to experimentalists investigating SnN<sub>3</sub>-based anode materials designed for SIBs applications.</p> Graphical abstract <p></p>

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First-principles calculations unveil the surface chemistry of two-dimensional SnN3 monolayer for enhanced sodium-ion battery performance

  • 期刊论文

  • 发表日期：

    2025年11月14日

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  • Liaqat Ali,
  • Chong-Wen Zhou

摘要

Our daily life is deeply intertwined with portable electronic devices, which become essential for communication and entertainment, such as laptops and mobile phones. To facilitate their operation, in this work, we focus on two-dimensional monolayer SnN3 as an anode component for metal-ion battery applications using density functional theory (DFT). Computational simulations can provide insights into crucial parameters like adsorption energy, storage capacities, electronic conductivity, voltage profile, and energy barriers for ion diffusion. The SnN3 monolayer reveals excellent dynamic, thermal, and mechanical stability, as a potential anode material for sodium-ion batteries (SIBs) with a high theoretical storage capacity of 333.47 mA hg−1, a low average open-circuit voltage of 0.31 V, and a low diffusion barrier of 0.035 eV. Notably, at a maximum concentration of Na+, the in-plane lattice parameter changes by only 1.3%, indicating minimal structural deformation and suggesting excellent stability during charge/discharge cycles. These findings indicate that the SnN3 monolayer is a potential Na host material for rechargeable SIBs and provides a valuable pathway to experimentalists investigating SnN3-based anode materials designed for SIBs applications.

Graphical abstract