Abstract
Lithium zinc silicate, Li2ZnSiO4, is a promising ceramic solid electrolyte material for Li-ion batteries. In this study, atomistic simulation techniques were employed to examine intrinsic defect processes; long range Li-ion migration paths, together with activation energies; and candidate substitutional dopants at the Zn and the Si sites in both monoclinic and orthorhombic Li2ZnSiO4 phases. The Li-Zn anti-site defect is the most energetically favourable defect in both phases, suggesting that a small amount of cation mixing would be observed. The Li Frenkel is the second lowest energy process. Long range Li-ion migration is observed in the ac plane in the monoclinic phase and the bc plane in the orthorhombic phase with activation energies of 0.88 eV and 0.90 eV, respectively, suggesting that Li-ion diffusivities in both phases are moderate. Furthermore, we show that Fe3+ is a promising dopant to increase Li vacancies required for vacancy-mediated Li-ion migration, and that Al3+ is the best dopant to introduce additional Li in the lattice required for increasing the capacity of this material. The favourable isovalent dopants are Fe2+ at the Zn site and Ge4+ at the Si site.
Highlights
The Li-Ion battery (LIB) is recognized as one of the most promising clean energy devices replacing the current, non-renewable fossil fuels
Study, atomistic-scale simulations based on classical potentialsand were employed tocrystal study the defect
The Li–Zn anti-site defect is the dominant defect that would be observed in structures of LiThe
Summary
The Li-Ion battery (LIB) is recognized as one of the most promising clean energy devices replacing the current, non-renewable fossil fuels. The development of new electrode and electrolyte materials with excellent electrochemical performance, low costs, environmentally benign natures and high abundance of constituent elements is a key feature in designing a promising Li-ion battery. Significant research activity has been devoted to preparing new classes of materials in the past decade to design high capacity batteries [1,2,3,4,5,6,7,8,9,10]. Silicon based materials are of great interest for designing electrode or electrolyte materials, as silicon is relatively safe, abundant and cheap. A variety of silicate-based materials have been examined for use as cathode materials for LIBs either experimentally or theoretically [11,12,13,14]
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