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A sodium-templated structure search reveals a topological semimetal silicon anode for sodium-ion batteries
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DOI：10.26599/NR.2026.94908585.png)
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Abstract
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We report a porous Na-Si framework (NaSi4) identified via a Na-templated crystal structure search, which integrates nontrivial topological electronic states with high-performance sodium-ion storage. NaSi4 crystallizes in an orthorhombic architecture consisting of interpenetrating sp(3)-bonded silicon frameworks that form one-dimensional Na-filled channels. Upon Na removal, the resulting silicon host (Si-16) preserves the open-channel topology and structural integrity. Electronic structure calculations reveal symmetry-protected band crossings near the Fermi level, establishing Si-16 as a topological nodal-line semimetal with intrinsically robust electronic conductivity. Benefiting from the built-in conductivity and accessible diffusion channels, the Si-16 framework delivers a high reversible Na-storage capacity of similar to 239 mAh center dot g(-1) at an average insertion voltage of similar to 0.52 V (vs. Na/Na+). First-principles calculations further indicate strong Na binding, fast one-dimensional Na+ migration, and excellent structural stability. This work demonstrates a viable Na-templated design strategy for multifunctional silicon anodes and highlights the potential of coupling topological electronic states with energy-storage materials.
Keywords:
sodium-ion batteries
porous silicon anode
Na-templated structure search
nodal-line semimetal
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