High-throughput computational screening of Sb–Te binary alloys for phase-change storage applications

As phase change materials (PCMs), Sb–Te based alloys have received a lot of attention in recent years. However, the mechanism for the formation of the alloy and its application as PCMs is not fully understood. The high-throughput First-principles calculations and melt-quench ab initio molecular dynamics simulations were adopted to explore the microstructure and properties of Sb–Te alloys in this work. The hetero-atomic interaction and disordered distribution make Sb–Te alloy with layered microstructure more stable. Although Sb1−xTex solid solution is the metastable phase, it is still stable for PCMs in the certain ranges of solid solubility (0.4 < x < 0.6). In this range, it has two distinct electrical states between crystalline and amorphous states, the strong isotropy in electric conductivity, and strong quasi two-dimensionality of the electronic states. Therefore, Sb1−xTex (0.4 < x < 0.6) solid solution and SbTe intermetallic compound are also potential candidates for PCMs worth considering in addition to Sb2Te3 intermetallic compound.