Lithium Insertion In Silicon Nanowires: An ab Initio Study

Qianfan Zhang, Wenxing Zhang, Wenhui Wan, Yi Cui, Enge Wang

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198 Scopus citations


The ultrahigh specific lithium ion storage capacity of Si nanowires (SiNWs) has been demonstrated recently and has opened up exciting opportunities for energy storage. However, a systematic theoretical study on lithium insertion in SiNWs remains a challenge, and as a result, understanding of the fundamental interaction and microscopic dynamics during lithium insertion is still lacking. This paper focuses on the study of single Li atom insertion into SiNWs with different sizes and axis orientations by using full ab initio calculations. We show that the binding energy of interstitial Li increases as the SiNW diameter grows. The binding energies at different insertion sites, which can be classified as surface, intermediate, and core sites, are quite different. We find that surface sites are energetically the most favorable insertion positions and that intermediate sites are the most unfavorable insertion positions. Compared with the other growth directions, the [110] SiNWs with different diameters always present the highest binding energies on various insertion locations, which indicates that [110] SiNWs are more favorable by Li doping. Furthermore, we study Li diffusion inside SiNWs. The results show that the Li surface diffusion has a much higher chance to occur than the surface to core diffusion, which is consistent with the experimental observation that the Li insertion in SiNWs is layer by layer from surface to inner region. After overcoming a large barrier crossing surface-to-intermediate region, the diffusion toward center has a higher possibility to occur than the inverse process. © 2010 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)3243-3249
Number of pages7
JournalNano Letters
Issue number9
StatePublished - Sep 8 2010
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-11-001-12
Acknowledgements: This work was supported by CAS and NSFC. E.W. acknowledges Stanford GCEP visiting scholar program. We also gratefully acknowledge the computational time by the Swedish agency SNAC. Y.C. acknowledges support from the King Abdullah University of Science and Technology (KAUST) Investigator Award (No. KUS-11-001-12), Stanford GCEP, and US ONR.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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