Structural, defect, transport, and solution properties of Li2GeO3

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