Improve the amount of Li vacancy generated by charge compensation created by the incorporation of dopant on the Li2CoSiO4 orthosilicate

The Li2CoSiO4 orthosilicate is a promising candidate as a cathode material for application in Li-ion batteries with high charge density and compatibility with the latest generation of non-aqueous electrolytes. Here, an atomistic simulation technique was used to examine the defect's properties and doping effects on the Li2CoSiO4 host. The results revealed that Li/Co anti-site and Frenkel Li are the most energetically favorable intrinsic defects. Divalent and trivalent dopants were also investigated and showed that all of them preferred to enter the Co2+ site. Trivalent dopants occupying the Co site could contribute to the Li increase in Li diffusion due to the generation of Li vacancies created for charge compensation. They also revealed the influence of the dopants on the local bond distances. The results also indicated that an increase in the bivalent doping concentration could influence a more probable charge-compensating defect.