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 micro-structure 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 conduc-tivity, 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. (c) 2021 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

High-throughput first-principles calculations and melt-quench ab initio molecular dynamics simulations were used to explore the microstructure and properties of Sb-Te alloys. The results show that Sb1-xTex (0.4 < x < 0.6) solid solution is a potential candidate for PCMs with two distinct electrical states, strong isotropy in electric conductivity, and strong quasi two-dimensionality of electronic states.