The behaviour of oxygen at metal electrodes in HfO2 based resistive switching devices
We construct and optimize TiN(111)/HfO2(001) and Pt(111)/HfO2(001) interfaces. We calculate free energies of the interfaces with varying oxygen terminations. The band offsets of the stable terminations were calculated with the HSE functional. We show that O atoms are unlikely to incorporate into both TiN and Pt from HfO2. Interfacial O atoms may incorporate in N vacancies in TiN from HfO2.
resistive switching metal oxide interface dft