Metal–Insulator Transition of Ge–Sb–Te Superlattice: An Electron Counting Model Study

Ge–Sb–Te superlattice (GST-SL) is a newly emerging electronic material for nonvolatile phase-change memory with ultralow energy cost. However, its switching mechanism is still unclear with intensive debates. In this work, by first-principles calculations and an electron counting model study, we study the possible mechanism of phase change and the accompanying property transition of GST-SL. GST-SL are separated into individual layers by van der Waals gaps. We demonstrate that both the global chemical stoichiometry of the material and the local chemical stoichiometry of individual layer block are required to have an insulating band gap according to an electron counting model analysis. The electrical property can be adjusted by changing the local stoichiometry, such as producing defects around van der Waals gaps. Inspired by a previous experiment, we propose that a stacking-fault motion can spontaneously alter the band gap and results in a metal–insulator transition. This transition may provide a significant change of carrier concentration and indicate an ultralow energy-consumption process with a low energy barrier. The present investigations reveal a picture of electrical transition in GST-SL and may guide us to improve its device performances.