Defects and dopant properties of Li3V2(PO4)3
File(s)
Published version
Supporting information
Author(s)
Kuganathan, Navaratnarajah
Chroneos, Alexander
Type
Journal Article
Abstract
Polyanion phosphate based Li3V2(PO4)3 material has attracted considerable attention as a novel cathode material for potential use in rechargeable lithium ion batteries. The defect chemistry and dopant properties of this material are studied using well-established atomistic scale simulation techniques. The most favourable intrinsic defect process is the Li Frenkel (0.45 eV/defect) ensuring the formation of Li vacancies required for Li diffusion via the vacancy mechanism. Long range lithium paths via the vacancy mechanism were constructed and it is confirmed that the lowest activation energy of migration (0.60 eV) path is three dimensional with curved trajectory. The second most stable defect energy process is calculated to be the anti-site defect, in which Li and V ions exchange their positions (0.91 eV/defect). Tetravalent dopants were considered on both V and P sites in order to form Li vacancies needed for Li diffusion and the Li interstitials to increase the capacity respectively. Doping by Zr on the V site and Si on the P site are calculated to be energetically favourable.
Date Issued
2019-01-23
Date Acceptance
2018-11-15
Citation
Scientific Reports, 2019, 9
ISSN
2045-2322
Publisher
Nature Publishing Group
Journal / Book Title
Scientific Reports
Volume
9
Copyright Statement
© The Author(s) 2018. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Cre-ative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not per-mitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
Subjects
Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
LITHIUM TRANSPORT
BATTERY MATERIALS
CATHODE MATERIAL
LI DIFFUSION
DYNAMICS
MECHANISMS
SIMULATION
PROGRAM
CO
Publication Status
Published
Article Number
ARTN 333