Abstract
Transition metal-oxide resistive random-access memories seem to be a viable candidate as the next-generation storage technology because transition metals have multiple oxidation states and are good ionic conductors. A wide range of transition metal oxides have recently been studied; however, fundamental understanding of the switching mechanism is still lacking. Migration energies and diffusivity of oxygen vacancies in amorphous and crystalline \(\hbox {HfO}_{2}\) and \(\hbox {CeO}_{2}\) and at their interface are investigated by employing density functional theory. We found that oxygen dynamics is better in \(\hbox {CeO}_{2}\) compared to \(\hbox {HfO}_{2}\), including smaller activation energy barriers and larger diffusion pre-factors, which can have implications in the material-selection process to determine which combination of materials offer the most efficient switching. Furthermore, we found that motion of vacancies is different at the interface of these two oxides as compared to that within each constituents, which provided insight into the role of the interface in vacancy motion and ultimately using interface engineering as a way to tune material properties.
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This work is based on the work supported primarily by the National Science Foundation under Cooperative Agreement No. EEC-1160494. All opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. The authors acknowledge the Texas Advanced Computing Center (TACC) at The University of Texas at Austin for providing high-performance computational resources that have contributed to the research results reported within this paper. URL: http://www.tacc.utexas.edu
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Bhatti, A.A., Hsieh, CC., Roy, A. et al. First-principles simulation of oxygen vacancy migration in \(\hbox {HfO}_{ x}\), \(\hbox {CeO}_{ x}\), and at their interfaces for applications in resistive random-access memories. J Comput Electron 15, 741–748 (2016). https://doi.org/10.1007/s10825-016-0847-9
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DOI: https://doi.org/10.1007/s10825-016-0847-9