Please use this identifier to cite or link to this item: http://repo.lib.jfn.ac.lk/ujrr/handle/123456789/8931
Title: Defect Properties of Li2NiGe3O8
Authors: Kuganathan, N.
Raveena, S.
Iyngaran, P.
Keywords: Li2NiGe3O8;Li-ion diffusion;Defects;Dopants;Classical simulation
Issue Date: 2022
Publisher: MDPI
Citation: Kuganathan, N.; Sukumar, R.; Iyngaran, P. Defect Properties of Li2NiGe3O8. Clean Technol. 2022, 4, 619–628. https://doi.org/10.3390/ cleantechnol4030038
Abstract: There is a growing interest in finding a suitable electrolyte material for the construction of rechargeable Li-ion batteries. Li2NiGe3O8 is a material of interest with modest Li-ionic conductivity. The atomistic simulation technique was applied to understand the defect processes and Li-ion diffusion pathways, together with the activation energies and promising dopants on the Li, Ni, and Ge sites. The Li-Ni anti-site defect cluster was found to be the dominant defect in this material, showing the presence of cation mixing, which can influence the properties of this material. Li-ion diffusion pathways were constructed, and it was found that the activation energy for a three-dimensional Li-ion migration pathway is 0.57 eV, which is in good agreement with the values reported in the experiment. The low activation energy indicated that Li-ion conductivity in Li2NiGe3O8 is fast. The isovalent doping of Na, Fe and Si on the Li, Ni and Ge sites is energetically favorable. Both Al and Ga are candidate dopants for the formation of Li-interstitials and oxygen vacancies on the Ge site. While Li-interstitials can improve the capacity of batteries, oxygen vacancies can promote Li-ion diffusion.
URI: http://repo.lib.jfn.ac.lk/ujrr/handle/123456789/8931
Appears in Collections:Chemistry

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