KAUST Grant NumberKUS-11-001-12
MetadataShow full item record
AbstractThe 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  SiNWs with different diameters always present the highest binding energies on various insertion locations, which indicates that  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.
CitationZhang Q, Zhang W, Wan W, Cui Y, Wang E (2010) Lithium Insertion In Silicon Nanowires: An ab Initio Study . Nano Lett 10: 3243–3249. Available: http://dx.doi.org/10.1021/nl904132v.
SponsorsThis 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.
PublisherAmerican Chemical Society (ACS)
CollectionsPublications Acknowledging KAUST Support
- Confinement and surface effects in B and P doping of silicon nanowires.
- Authors: Leao CR, Fazzio A, da Silva AJ
- Issue date: 2008 Jul
- Controlling diffusion of lithium in silicon nanostructures.
- Authors: Chan TL, Chelikowsky JR
- Issue date: 2010 Mar 10
- Adsorption and diffusion of lithium on layered silicon for Li-ion storage.
- Authors: Tritsaris GA, Kaxiras E, Meng S, Wang E
- Issue date: 2013 May 8
- Three-dimensional etching profiles and surface speciations (via attenuated total reflection-fourier transform infrared spectroscopy) of silicon nanowires in NH4F-buffered HF solutions: a double passivation model.
- Authors: Teo BK, Chen WW, Sun XH, Wang SD, Lee ST
- Issue date: 2005 Nov 24
- Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF.
- Authors: Ostadhossein A, Cubuk ED, Tritsaris GA, Kaxiras E, Zhang S, van Duin AC
- Issue date: 2015 Feb 7