Atomistic simulation of Na2Ti3O7: defects, dopants, and diffusion properties
File(s)
Accepted version
Author(s)
Irranious, Jenevan
Iyngaran, Poobalasuntharam
Abiman, Poobalasingam
Kuganathan, Navaratnarajah
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.
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
Citation
AIP Advances
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 URL
Publication Status
Accepted
Rights Embargo Date
10000-01-01