Defects, diffusion and dopants in Li8SnO6. Issue 7 (July 2021)

• Record Type: Journal Article
• Authors: Kuganathan, Navaratnarajah; Solovjov, Andrei L.; Vovk, Ruslan V.; Chroneos, Alexander
• Is Part Of: Heliyon. Volume 7:Issue 7(2021)
• Publication Date: 2021-07
• Subjects: Li8SnO6 -- Defects -- Diffusion -- Dopants -- Atomistic simulation; Research -- Periodicals; Medical sciences -- Periodicals; Natural history -- Periodicals; Social sciences -- Periodicals; Earth sciences -- Periodicals; Physical sciences -- Periodicals; 507.2
• DOI: 10.1016/j.heliyon.2021.e07460
• Languages: English
• ISSNs: 2405-8440

Abstract

Abstract: Octalithium tin (IV) oxide (Li8 SnO6 ) is an important electrode material considered for lithium ion batteries (LIBs) because of its high lithium content. We employed atomistic simulations to examine the intrinsic defects, diffusion of Li-ions together with their migration energies and solution of potential dopants in Li8 SnO6 . The most thermodynamically favourable intrinsic defect is the Li Frenkel which increases the concentration of Li vacancies needed for the vacancy mediated diffusion of Li-ions in Li8 SnO6 . The calculated activation energy of migration of Li-ions (0.21eV) shows that the Li-ion conductivity in this material can be very fast. Promising isovalent dopants on the Li and Sn sites are Na and Ti, respectively. Doping of Ga on the Sn site can facilitate the formation of Li interstitials as well as oxygen vacancies in Li8 SnO6 . While the concentration of Li interstitials can enhance the capacity of this material, oxygen vacancies together with Li interstitials can lead to the loss of Li2 O in Li8 SnO6 . Abstract : Li8 SnO6 ; defects; diffusion; dopants; atomistic simulation