Structural, defect, transport, and solution properties of Li2GeO3

Development of rechargeable batteries for electronic appliances requires advancement of synthesizing new anode, cathode, and electrolyte materials. Li2GeO3 is a candidate anode material for use in lithium ion batteries owing to its fast Li-ion conductivity. Using advanced computational simulation techniques based on the classical potentials, we investigate the defect, diffusion, and dopant properties of Li2GeO3. Our simulation finds that the minimum energy defect process is the Li-Frenkel. The Li–Ge anti-site defect cluster is higher in energy by 0.45 eV than the Li-Frenkel. The long-range Li diffusion pathway is along the c-direction with an activation energy of 0.36 eV agreeing with the experimental observation. The most promising isovalent dopants on the Li and the Ge sites are the Na and the Si, respectively. Furthermore, the formation of lithium interstitials and oxygen vacancies can be experimentally verified by doping of Al3+ on the Ge site.