Defects, Lithium Ion Diffusion and Trivalent Dopants in Li2MnO2

Navaratnarajah Kuganathan, Sashikesh Ganeshalingam, Poobalasingam Abiman, Alexander Chroneos

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Abstract

Layered lithium-rich metal oxides have attracted great interest as potential cathode materials for Li ion batteries due to their high Li content required for high energy density. Using atomistic simulation techniques based on classical pair potentials, we calculate intrinsic defects, lithium ion diffusion paths together with activation energies and trivalent doping in Li 2 MnO 2. The most favourable intrinsic defect type is found to be the cation anti-site defect, in which Li and Mn ions exchange their positions. Lithium ions diffuse via a zig-zag path with very low activation energy of 0.16 eV. Trivalent dopant Sc 3+ on Mn site is energetically favourable and could be a synthesis strategy to increase the Li vacancy concentration in Li 2 MnO 2.
Original languageEnglish
JournalJournal of Jaffna Science Association
Volume1
Issue number1
Publication statusPublished - 18 Feb 2019

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JJSA is a peer reviewed open access e-journal published biannually.

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