Relevance of non-equilibrium defect generation processes to resistive switching in TiO2

摘要: First principles calculations are employed to identify atomistic pathways for the generation of vacancy-interstitial pair defects in TiO2. We find that formation both oxygen and titanium induces a net dipole moment indicating their can be assisted by an electric field. also show activation barrier vacancy defect reduced trapping holes which may injected electrode. The calculated energies suggest is more favorable than although cases relatively high (>3.3 eV). These results provide much needed insight into issue has been widely debated but little definitive experimental information available.