Screening (SbTe)1−xNMx Solid Solutions Towards to Phase-Change Memory Materials Applications: A High-Throughput Computational Study

• Published in: Journal of electronic materials Vol. 52; no. 5; pp. 3068 - 3082
• Main Authors: Feng, Hai-Di, Peng, Shuo, Zhao, Zong-Yan, Wang, Chuan-Jun, Wen, Ming
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.05.2023; Springer Nature B.V
• Subjects: Antimony; Characterization and Evaluation of Materials; Chemistry and Materials Science; Crystal structure; Electrical properties; Electrical resistivity; Electronics and Microelectronics; Instrumentation; Materials Science; Noble metals; Optical and Electronic Materials; Original Research Article; Phase change materials; Power consumption; Random access memory; Solid solutions; Solid State Physics; Structural stability; Tellurium; SbTe-based alloy; Phase-change memory materials; high-throughput computing; noble metal
• ISSN: 0361-5235; 1543-186X
• DOI: 10.1007/s11664-023-10268-2

Recently, chalcogenide phase-change materials have been widely applied in phase-change random access memory. However, the materials still have shortcomings of poor stability and low crystalline resistivity, causing high-power consumption, resistance drift, and short device life in phase-change random access memory. These do not meet the technical requirements and need to be modified. To improve Sb-Te systems alloy materials' properties and discover new phase-change materials, in this work, we construct 16 solid-solution systems based on SbTe (Sb 1− x NM x )Te and Sb(Te 1− x NM x ) (NM = noble metals). We use a high-throughput computing method to calculate and analyze the underlying physical mechanism of solid-solution noble metal atoms' effects on improving the performance of phase-change materials. Based on the calculation results, we believe that the (Sb 1− x NM x )Te solid solutions are more stable than Sb(Te 1− x NM x ). At the same time, the solid solution of the substituted Sb atom sites keeps the crystal structure symmetry improved structural stability. Furthermore, lone-pair electrons exist due to (Sb 1− x NM x )Te keeping the SbTe’s unique layer structure, which confers a higher activity of the surrounding atoms. This is an essential determinant for keeping the phase-change properties. On the other hand, (Sb 1− x NM x )Te solid solutions increase the band gap, leading to increased resistivity. Considering the structural stability and electrical properties, we believe that the (Sb 1− x Ru x ) and (Sb 1− x Pd x )Te systems can create new phase-change materials. Graphical Abstract