Anisotropic Lithium Insertion Behavior in Silicon Nanowires: Binding Energy, Diffusion Barrier, and Strain Effect

Handle URI:
http://hdl.handle.net/10754/597573
Title:
Anisotropic Lithium Insertion Behavior in Silicon Nanowires: Binding Energy, Diffusion Barrier, and Strain Effect
Authors:
Zhang, Qianfan; Cui, Yi; Wang, Enge
Abstract:
Silicon nanowires (SiNWs) have recently been shown to be promising as high capacity lithium battery anodes. SiNWs can be grown with their long axis along several different crystallographic directions. Due to distinct atomic configuration and electronic structure of SiNWs with different axial orientations, their lithium insertion behavior could be different. This paper focuses on the characteristics of single Li defects, including binding energy, diffusion barriers, and dependence on uniaxial strain in [110], [100], [111], and [112] SiNWs. Our systematic ab initio study suggests that the Si-Li interaction is weaker when the Si-Li bond direction is aligned close to the SiNW long axis. This results in the [110] and [111] SiNWs having the highest and lowest Li binding energy, respectively, and it makes the diffusion barrier along the SiNW axis lower than other pathways. Under external strain, it was found that [110] and [001] SiNWs are the most and least sensitive, respectively. For diffusion along the axial direction, the barrier increases (decreases) under tension (compression). This feature results in a considerable difference in the magnitude of the energy barrier along different diffusion pathways. © 2011 American Chemical Society.
Citation:
Zhang Q, Cui Y, Wang E (2011) Anisotropic Lithium Insertion Behavior in Silicon Nanowires: Binding Energy, Diffusion Barrier, and Strain Effect. The Journal of Physical Chemistry C 115: 9376–9381. Available: http://dx.doi.org/10.1021/jp1115977.
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry C
KAUST Grant Number:
KUS-l1-001-12
Issue Date:
19-May-2011
DOI:
10.1021/jp1115977
Type:
Article
ISSN:
1932-7447; 1932-7455
Sponsors:
This work was supported by CAS and NSFC. E.W. acknowledges Stanford’s GCEP visiting scholar program. We also gratefully acknowledge the computational time provided by the Swedish agency SNAC. Y.C. acknowledges support from the King Abdullah University of Science and Technology (KAUST) Investigator Award (No. KUS-l1-001-12), Stanford GCEP, and US ONR.
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Full metadata record

DC FieldValue Language
dc.contributor.authorZhang, Qianfanen
dc.contributor.authorCui, Yien
dc.contributor.authorWang, Engeen
dc.date.accessioned2016-02-25T12:42:19Zen
dc.date.available2016-02-25T12:42:19Zen
dc.date.issued2011-05-19en
dc.identifier.citationZhang Q, Cui Y, Wang E (2011) Anisotropic Lithium Insertion Behavior in Silicon Nanowires: Binding Energy, Diffusion Barrier, and Strain Effect. The Journal of Physical Chemistry C 115: 9376–9381. Available: http://dx.doi.org/10.1021/jp1115977.en
dc.identifier.issn1932-7447en
dc.identifier.issn1932-7455en
dc.identifier.doi10.1021/jp1115977en
dc.identifier.urihttp://hdl.handle.net/10754/597573en
dc.description.abstractSilicon nanowires (SiNWs) have recently been shown to be promising as high capacity lithium battery anodes. SiNWs can be grown with their long axis along several different crystallographic directions. Due to distinct atomic configuration and electronic structure of SiNWs with different axial orientations, their lithium insertion behavior could be different. This paper focuses on the characteristics of single Li defects, including binding energy, diffusion barriers, and dependence on uniaxial strain in [110], [100], [111], and [112] SiNWs. Our systematic ab initio study suggests that the Si-Li interaction is weaker when the Si-Li bond direction is aligned close to the SiNW long axis. This results in the [110] and [111] SiNWs having the highest and lowest Li binding energy, respectively, and it makes the diffusion barrier along the SiNW axis lower than other pathways. Under external strain, it was found that [110] and [001] SiNWs are the most and least sensitive, respectively. For diffusion along the axial direction, the barrier increases (decreases) under tension (compression). This feature results in a considerable difference in the magnitude of the energy barrier along different diffusion pathways. © 2011 American Chemical Society.en
dc.description.sponsorshipThis work was supported by CAS and NSFC. E.W. acknowledges Stanford’s GCEP visiting scholar program. We also gratefully acknowledge the computational time provided by the Swedish agency SNAC. Y.C. acknowledges support from the King Abdullah University of Science and Technology (KAUST) Investigator Award (No. KUS-l1-001-12), Stanford GCEP, and US ONR.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleAnisotropic Lithium Insertion Behavior in Silicon Nanowires: Binding Energy, Diffusion Barrier, and Strain Effecten
dc.typeArticleen
dc.identifier.journalThe Journal of Physical Chemistry Cen
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-l1-001-12en
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