Atomistic simulation of Na2Ti3O7: defects, dopants, and diffusion properties
Author(s)
Irranious, J
Iyngaran, P
Abiman, P
Kuganathan, N
Type
Journal Article
Abstract
Na2Ti3O7 exhibits promise as a safe battery material for Na-ion batteries, currently undergoing extensive research. The atomistic simulation method is employed to scrutinize defects, dopant energies, and Na-ion migration in Na2Ti3O7. Notably, the Na-Frankel energy is the lowest, and the Na-anti site cluster energy is lower than that of the Na-anti site isolated. The migration of Na ions is observed to predominantly occur along the ab plane, where the activation energy is measured at 0.23 eV. K and Ge ions are identified as the most suitable isovalent and tetravalent dopants for Na and Ti sites, respectively. Furthermore, the introduction of the aliovalent dopant Al3+ ion on the Ti site can form additional Na+ ions. The electronic structures of the most favourable doped configurations are discussed.
Date Acceptance
2024-09-19
ISSN
2158-3226
Publisher
AIP Publishing LLC
Journal / Book Title
AIP Advances
Copyright Statement
Subject to copyright. This paper is embargoed until publication. Once published the Version of Record (VoR) will be available on immediate open access.
License URI
Publication Status
Accepted
Rights Embargo Date
10000-01-01