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Defects, diffusion and dopants in Li8SnO6
Navaratnarajah Kuganathan1,2, Andrei L Solovjov3, Ruslan V Vovk4
1Department of Materials, Imperial College London, London, SW7 2AZ, United Kingdom.
Heliyon
|July 19, 2021
Summary
Octalithium tin oxide (Li8SnO6) shows fast lithium-ion conductivity due to favorable Li Frenkel defects. Atomistic simulations reveal promising dopants for enhancing lithium-ion battery performance.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Materials Science
Background:
- Octalithium tin (IV) oxide (Li8SnO6) is a high-capacity material for lithium-ion batteries (LIBs).
- Understanding intrinsic defects and ion diffusion is crucial for optimizing its electrochemical performance.
Purpose of the Study:
- To investigate intrinsic defects, Li-ion diffusion, and dopant effects in Li8SnO6 using atomistic simulations.
- To identify potential dopants for enhancing Li-ion conductivity and battery capacity.
Main Methods:
- Atomistic simulations were employed to study defect formation energies and Li-ion migration pathways.
- Calculations included intrinsic defects, Li-ion diffusion mechanisms, and the impact of various dopants (Na, Ti, Ga).
Main Results:
- The Li Frenkel defect is the most stable intrinsic defect, promoting Li vacancy-mediated diffusion.
- A low activation energy (0.21 eV) suggests potentially fast Li-ion conductivity.
- Isovalent dopants Na (on Li sites) and Ti (on Sn sites) are promising.
- Ga doping on Sn sites can induce Li interstitials and oxygen vacancies, potentially increasing capacity but risking Li2O loss.
Conclusions:
- Li8SnO6 exhibits favorable intrinsic defects and low migration energy barriers for fast Li-ion transport.
- Strategic doping, particularly with Ga, offers pathways to enhance capacity, though material stability needs consideration.
