Metastable Stacking-Polymorphism in Ge2Sb2Te5.

Metastable rocksalt structured Ge2Sb2Te5 is the most widely used phase-change material for data storage, yet the atomic arrangements of which are still under debate. In this work, we have proposed metastable stacking-polymorphism in cubic Ge2Sb2Te5 based on first-principles calculations. Our results show that cubic Ge2Sb2Te5 is actually polymorphic, varying from randomly distributed vacancies to highly ordered vacancy layers; consequently, the electrical property varies between metallic and semiconducting. These different atomic stackings of cubic Ge2Sb2Te5 can be obtained at different experimental synthetic conditions. The concept of stacking-polymorphic Ge2Sb2Te5 provides important fundamentals for metastable Ge2Sb2Te5 and is useful for tuning the performance of the phase-change materials.