High‐Throughput Screening for Phase‐Change Memory Materials

Abstract Phase change memory (PCM) is an emerging non‐volatile data storage technology concerned by the semiconductor industry. To improve the performances, previous efforts have mainly focused on partially replacing or doping elements in the flagship Ge‐Sb‐Te (GST) alloy based on experimental “trial‐and‐error” methods. Here, the current largest scale PCM materials searching is reported, starting with 124 515 candidate materials, using a rational high‐throughput screening strategy consisting of criteria related to PCM characteristics. In the results, there are 158 candidates screened for PCM materials, of which ≈68% are not employed. By further analyses, including cohesive energy, bond angle analyses, and Born effective charge, there are 52 materials with properties similar to the GST system, including Ge 2 Bi 2 Te 5 , GeAs 4 Te 7 , GeAs 2 Te 4 , so on and other candidates that have not been reported, such as TlBiTe 2 , TlSbTe 2 , CdPb 3 Se 4 , etc. Compared with GST, materials with close cohesive energy include AgBiTe 2 , TlSbTe 2 , As 2 Te 3 , TlBiTe 2 , etc., indicating possible low power consumption. Through further melt‐quenching molecular dynamic calculation and structural/electronic analyses, Ge 2 Bi 2 Te 5 , CdPb 3 Se 4 , MnBi 2 Te 4 , and TlBiTe 2 are found suitable for optical/electrical PCM applications, which further verifies the effectiveness of this strategy. The present study will accelerate the exploration and development of advanced PCM materials for current and future big‐data applications.