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<p>Germanium sulfides are prospective alkali-metal battery anodes with high theoretical capacity and fast ion transport, yet poor intrinsic conductivity severely limits their cycling performance. Herein, first-principles calculations are used to study N, P co-substituted monolayer GeS<sub><i>x</i></sub> (NP-GeS<sub><i>x</i></sub>). N/P doping introduces <i>p</i>-type hole doping: NP-GeS forms a narrow-gap semiconductor, while NP-GeS<sub>2</sub> achieves full semiconductor-to-metal transition to raise carrier density. Multilayer adsorption induces obvious ion preference: puckered NP-GeS binds Li adatoms stably, and open-layered NP-GeS<sub>2</sub> accommodates Na adatoms preferentially. 5 ps AIMD simulations at 300 and 500&#xa0;K verify short-timescale lattice stability with no bond rupture. Electrochemical computations yield reversible capacities of 393.03 mAh g<sup>− 1</sup> (Li for NP-GeS) and 609.87 mAh g<sup>− 1</sup> (Na for NP-GeS<sub>2</sub>), surpassing undoped GeS<sub><i>x</i></sub>. The average open-circuit voltages (OCVs) for Li and Na storage are 0.69&#xa0;V and 0.27&#xa0;V and both matched host-adatom pairs share the same minimum ion diffusion barrier of 0.38&#xa0;eV. This computational case study identifies a lattice-controlled selective adsorption effect exclusive to the two GeS<sub><i>x</i></sub> systems and puts forward a tentative correlation among lattice geometry, ion migration and voltage. This work provides atomic guidance for custom 2D sulfide anodes.</p>

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Unveiling the ion-selective storage mechanism in N, P Co-Doped GeSx (x = 1, 2) monolayers: A first-principles paradigm for high-performance anode

  • 期刊论文

  • 发表日期：

    2026年7月10日

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  • Meng Bai,
  • Yajie Shi,
  • Xin Guo,
  • Jie Sheng,
  • Xingchang Tang,
  • Akbar Pushanov,
  • Xuefeng Lu

摘要

Germanium sulfides are prospective alkali-metal battery anodes with high theoretical capacity and fast ion transport, yet poor intrinsic conductivity severely limits their cycling performance. Herein, first-principles calculations are used to study N, P co-substituted monolayer GeSx (NP-GeSx). N/P doping introduces p-type hole doping: NP-GeS forms a narrow-gap semiconductor, while NP-GeS2 achieves full semiconductor-to-metal transition to raise carrier density. Multilayer adsorption induces obvious ion preference: puckered NP-GeS binds Li adatoms stably, and open-layered NP-GeS2 accommodates Na adatoms preferentially. 5 ps AIMD simulations at 300 and 500 K verify short-timescale lattice stability with no bond rupture. Electrochemical computations yield reversible capacities of 393.03 mAh g− 1 (Li for NP-GeS) and 609.87 mAh g− 1 (Na for NP-GeS2), surpassing undoped GeSx. The average open-circuit voltages (OCVs) for Li and Na storage are 0.69 V and 0.27 V and both matched host-adatom pairs share the same minimum ion diffusion barrier of 0.38 eV. This computational case study identifies a lattice-controlled selective adsorption effect exclusive to the two GeSx systems and puts forward a tentative correlation among lattice geometry, ion migration and voltage. This work provides atomic guidance for custom 2D sulfide anodes.