First principles study of lithium insertion in bulk silicon

Handle URI:
http://hdl.handle.net/10754/598332
Title:
First principles study of lithium insertion in bulk silicon
Authors:
Wan, Wenhui; Zhang, Qianfan; Cui, Yi; Wang, Enge
Abstract:
Si is an important anode material for the next generation of Li ion batteries. Here the energetics and dynamics of Li atoms in bulk Si have been studied at different Li concentrations on the basis of first principles calculations. It is found that Li prefers to occupy an interstitial site as a shallow donor rather than a substitutional site. The most stable position is the tetrahedral (Td) site. The diffusion of a Li atom in the Si lattice is through a Td-Hex-Td trajectory, where the Hex site is the hexagonal transition site with an energy barrier of 0.58 eV. We have also systematically studied the local structural transition of a LixSi alloy with x varying from 0 to 0.25. At low doping concentration (x = 0-0.125), Li atoms prefer to be separated from each other, resulting in a homogeneous doping distribution. Starting from x = 0.125, Li atoms tend to form clusters induced by a lattice distortion with frequent breaking and reforming of Si-Si bonds. When x ≥ 0.1875, Li atoms will break some Si-Si bonds permanently, which results in dangling bonds. These dangling bonds create negatively charged zones, which is the main driving force for Li atom clustering at high doping concentration. © 2010 IOP Publishing Ltd.
Citation:
Wan W, Zhang Q, Cui Y, Wang E (2010) First principles study of lithium insertion in bulk silicon. J Phys: Condens Matter 22: 415501. Available: http://dx.doi.org/10.1088/0953-8984/22/41/415501.
Publisher:
IOP Publishing
Journal:
Journal of Physics: Condensed Matter
KAUST Grant Number:
KUS-11-001-12
Issue Date:
23-Sep-2010
DOI:
10.1088/0953-8984/22/41/415501
PubMed ID:
21386598
Type:
Article
ISSN:
0953-8984; 1361-648X
Sponsors:
This work was supported by CAS and NSFC. EW acknowledges Stanford GCEP visiting scholar program and KITP at UCSB. We also gratefully acknowledge the computational time by the Swedish agency SNAC. YC 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.authorWan, Wenhuien
dc.contributor.authorZhang, Qianfanen
dc.contributor.authorCui, Yien
dc.contributor.authorWang, Engeen
dc.date.accessioned2016-02-25T13:18:52Zen
dc.date.available2016-02-25T13:18:52Zen
dc.date.issued2010-09-23en
dc.identifier.citationWan W, Zhang Q, Cui Y, Wang E (2010) First principles study of lithium insertion in bulk silicon. J Phys: Condens Matter 22: 415501. Available: http://dx.doi.org/10.1088/0953-8984/22/41/415501.en
dc.identifier.issn0953-8984en
dc.identifier.issn1361-648Xen
dc.identifier.pmid21386598en
dc.identifier.doi10.1088/0953-8984/22/41/415501en
dc.identifier.urihttp://hdl.handle.net/10754/598332en
dc.description.abstractSi is an important anode material for the next generation of Li ion batteries. Here the energetics and dynamics of Li atoms in bulk Si have been studied at different Li concentrations on the basis of first principles calculations. It is found that Li prefers to occupy an interstitial site as a shallow donor rather than a substitutional site. The most stable position is the tetrahedral (Td) site. The diffusion of a Li atom in the Si lattice is through a Td-Hex-Td trajectory, where the Hex site is the hexagonal transition site with an energy barrier of 0.58 eV. We have also systematically studied the local structural transition of a LixSi alloy with x varying from 0 to 0.25. At low doping concentration (x = 0-0.125), Li atoms prefer to be separated from each other, resulting in a homogeneous doping distribution. Starting from x = 0.125, Li atoms tend to form clusters induced by a lattice distortion with frequent breaking and reforming of Si-Si bonds. When x ≥ 0.1875, Li atoms will break some Si-Si bonds permanently, which results in dangling bonds. These dangling bonds create negatively charged zones, which is the main driving force for Li atom clustering at high doping concentration. © 2010 IOP Publishing Ltd.en
dc.description.sponsorshipThis work was supported by CAS and NSFC. EW acknowledges Stanford GCEP visiting scholar program and KITP at UCSB. We also gratefully acknowledge the computational time by the Swedish agency SNAC. YC 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.publisherIOP Publishingen
dc.titleFirst principles study of lithium insertion in bulk siliconen
dc.typeArticleen
dc.identifier.journalJournal of Physics: Condensed Matteren
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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