Atomistic simulation study of Li5GaO4 for lithium-ion batteries

The advancement of rechargeable batteries for electronic devices requires continuous development of innovative materials for anodes, cathodes, and electrolytes. Li5GaO4 stands out as a promising electrode material for lithium-ion batteries, demonstrating swift Li-ion conductivity. Employing sophisticated computational simulation techniques based on classical potentials, we investigate the defect, diffusion, and dopant characteristics of Li5GaO4. Our simulations reveal that the Li Frenkel defect process possesses a minimum energy of 1.00 eV, while the Li–Ga anti-site isolated defect exhibits a higher energy. The Li–Ga anti-site cluster defect is favored over the Li–Ga anti-site isolated defect due to an exothermic binding of isolated defects forming a cluster (−2.28 eV). The projected long-range Li diffusion pathway aligns along the c-axis, featuring an activation energy of 0.42 eV. Notably, Na and Al emerge as the most promising isovalent dopants for the Li and Ge sites, respectively, with solution energies of −0.92 and 3.62 eV. Furthermore, the introduction of Si doping at the Ga site facilitates the formation of Li vacancies. This study offers crucial insights into the design of advanced materials, improving the capacity and performance of lithium-ion batteries, particularly addressing challenges associated with liquid electrolytes by utilizing solid electrolytes.