Na2Ti3O7 exhibits promise as a safe battery material for Na-ion batteries, currently undergoing extensive research.The ESSENTIAL EYE CARE 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 isolated energy.The migration of Na ions is observed to predominantly occur along the ab plane, where the activation energy is measured at 0.
23 eV.K Mattresses and Ge ions are identified as the most suitable isovalent and tetravalent dopants for Na and Ti sites, respectively.Furthermore, the introduction of the aliovalent dopant Al3+ ion on the Ti site can form additional Na+ ions.The electronic structures of the most favorable doped configurations are discussed.