Local structure and phase change behavior in interfacial intermixing GeTe-SbTe superlattices.

Ge/Sb atomic intermixing in interfacial cationic layers is a common phenomenon for GeTe-SbTe superlattice (GST-SL) used in memory devices. In this paper, we explored the effect of Ge/Sb intermixing on the phase change behavior of GST-SL upon the heating-quenching procedure. Four interfacial intermixing models of Kooi, Ferro, Petrov and inverted Petrov with different Ge/Sb intermixing ratios (25/75, 50/50 and 75/25) were developed based on the ab initio molecular dynamics. The structural evolution indicated that the Ge/Sb interfacial intermixing could facilitate the structure changes especially for 50/50 Ge/Sb intermixed models. When quenching from 1500 K, more 4-fold Ge-centered octahedrons were produced than tetrahedrons, and the electron localization function further proved that the distorted of Ge(Sb)-centered 6-fold octahedrons were caused by the asymmetrical interactions of Ge-Ge/Sb and Ge-Te. A relatively large Te p  orbital contribution in coexisted Ge/Te layer led to a narrower bandgap. In addition, different Ge/Sb atom intermixed ratio which affected the electronic local structure, led to the discrepancy in the initial atom movement of Sb or Ge movement near the gap. The present studies enrich the understanding of Ge/Sb interfacial atomic intermixing effects in GST-SL structural changes.