The effect of Ta ''oxygen scavenger layer'' on HfO$_{2}$-based resistive switching behavior: termodynamic stability, electronic structure, and low-bias transport

Metal-oxide-metal heterostructures are promising candidates for next-generation random access memories, which exhibit reversible resistive switching between high- and low-conductance states. Recent experimental work showed that inserting a metallic `oxygen scavenger layer' between TiN electrode and HfO2 significantly improves device switching performance. We show, using atomistic modeling within the GGA$+$U scheme of Density Functional Theory, that a Ta oxygen scavenger layer significantly enhances the thermodynamic stability of depleting oxygen from the oxide. Furthermore, the presence of a Ta layer reduces the dependence of the Schottky barrier heights on the location of the oxygen removed from the oxide matrix. Finally, the Schottky barrier height has a very small effect on the on-state low-bias conductance; this is more sensitive to the location of the depleted oxygen. We gratefully acknowledge the computing resources provided on Blues, a high-performance computing cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory. Work at Argonne was supported by U. S. DOE, Office of Science under Contract No. DE-AC02-06CH11357.