Handle URI:
http://hdl.handle.net/10754/598724
Title:
Lithium Insertion In Silicon Nanowires: An ab Initio Study
Authors:
Zhang, Qianfan; Zhang, Wenxing; Wan, Wenhui; Cui, Yi; Wang, Enge
Abstract:
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.
Citation:
Zhang 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.
Publisher:
American Chemical Society (ACS)
Journal:
Nano Letters
KAUST Grant Number:
KUS-11-001-12
Issue Date:
8-Sep-2010
DOI:
10.1021/nl904132v
PubMed ID:
20681548
Type:
Article
ISSN:
1530-6984; 1530-6992
Sponsors:
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.
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Full metadata record

DC FieldValue Language
dc.contributor.authorZhang, Qianfanen
dc.contributor.authorZhang, Wenxingen
dc.contributor.authorWan, Wenhuien
dc.contributor.authorCui, Yien
dc.contributor.authorWang, Engeen
dc.date.accessioned2016-02-25T13:35:08Zen
dc.date.available2016-02-25T13:35:08Zen
dc.date.issued2010-09-08en
dc.identifier.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.en
dc.identifier.issn1530-6984en
dc.identifier.issn1530-6992en
dc.identifier.pmid20681548en
dc.identifier.doi10.1021/nl904132ven
dc.identifier.urihttp://hdl.handle.net/10754/598724en
dc.description.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 [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.en
dc.description.sponsorshipThis 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.en
dc.publisherAmerican Chemical Society (ACS)en
dc.subjectab initio simulationen
dc.subjectanodeen
dc.subjectbinding energyen
dc.subjectdiffusion barrieren
dc.subjectlithium ion batteryen
dc.subjectSilicon nanowireen
dc.titleLithium Insertion In Silicon Nanowires: An ab Initio Studyen
dc.typeArticleen
dc.identifier.journalNano Lettersen
dc.contributor.institutionInstitute of Physics Chinese Academy of Sciences, Beijing, Chinaen
dc.contributor.institutionStanford University, Palo Alto, United Statesen
dc.contributor.institutionPeking University, Beijing, Chinaen
kaust.grant.numberKUS-11-001-12en

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