Atomistic simulation of Na2Ti3O7: Defects, dopants, and diffusion properties
Na2Ti3O7 exhibits promise as a safe battery material for Na-ion batteries, currently undergoing extensive research.The atomistic simulation method is employed to scrutinize defects, dopant energies, and Na-ion migration in Na2Ti3O7.Notably, the Na-Frankel energy is the lowest, and the Na-anti-site cluster energy is lower than the Na-anti-site isola