A sodium-templated structure search reveals a topological semimetal silicon anode for sodium-ion batteriesOA
We report a porous Na–Si framework(NaSi_(4))identified via a Na-templated crystal structure search,which integrates nontrivial topological electronic states with high-performance sodium-ion storage.NaSi_(4)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~239 mAh·g^(-1)at an average insertion voltage of~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.
Huanhuan Xie;Yingnan Song;Kehan Zhang;Jiakang Shi;Young Hee Lee
Key Laboratory of Magnetic Molecules and Magnetic Information Materials of the Ministry of Education&School of Materials Science and Engineering,Shanxi Normal University,Taiyuan 030031,China Center for Integrated Nanostructure Physics(CINAP),Sungkyunkwan University,Suwon 16419,Republic of KoreaKey Laboratory of Magnetic Molecules and Magnetic Information Materials of the Ministry of Education&School of Materials Science and Engineering,Shanxi Normal University,Taiyuan 030031,ChinaKey Laboratory of Magnetic Molecules and Magnetic Information Materials of the Ministry of Education&School of Materials Science and Engineering,Shanxi Normal University,Taiyuan 030031,ChinaKey Laboratory of Magnetic Molecules and Magnetic Information Materials of the Ministry of Education&School of Materials Science and Engineering,Shanxi Normal University,Taiyuan 030031,ChinaCenter for Integrated Nanostructure Physics(CINAP),Sungkyunkwan University,Suwon 16419,Republic of Korea Center for Low-Dimensional Quantum Materials,Hubei University of Technology,Wuhan 430062,China School of Materials Science and Engineering,Peking University,Beijing 100871,China
信息技术与安全科学
sodium-ion batteriesporous silicon anodeNa-templated structure searchnodal-line semimetal
《Nano Research》 2026 (5)
P.1116-1124,9
supported by the Natural Science Foundation of Shanxi Province(No.202203021212410)the Key Laboratory of Magnetic Molecules and Magnetic Information Materials of the Ministry of Education(No.010520240018)China Scholarship Council(No.202308140072)。
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