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 "trialand-error" methods. Here, the current largest scale PCM materials searching is reported, starting with 124 515 candidate materials, using a rational highthroughput 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.

Intermediate Phase‐Change States with Improved Cycling Durability of Sb2S3 by Femtosecond Multi‐Pulse Laser Irradiation

“…Other compound PCMs such as sesqui-chalcogenides (e.g., Sb 2 Te 3 ) [19] and tetrelschalcogenides (e.g., GeTe or SnSe 2 ) [20] have also been investigated. Very recently, Liu et al [21] have systematically filtered out 50 potential PCMs similar to GST from more than 12 000 inorganic crystal structures by a four tiers of screening strategy, but all with narrow bandgaps (<1 eV). Thus, developing widerbandgap PCMs with large refractive index change is of great interest in the long run.…”

Phase‐change memory based on matched Ge‐Te, Sb‐Te, and In‐Te octahedrons: Improved electrical performances and robust thermal stability

“…The recent work of Y.‐T. Liu demonstrated that the melting point is positively correlated to the cohesive energy ( E c ) and low E c values tend to exhibit the low energy cost for PCM applications 10 . Hence, we believe that it is highly likely that the E c of GST could be reduced by In doping, which promotes the energy efficiency in the related devices.…”

“…However, no dopants can achieve fast speed, low power consumption, and long life time at the same time. A recent publication provided a screening strategy of PCM materials theoretically that good comprehensive performances with balanced speed, data retention and power consumption could be expected by bond‐angle deviation ( D BAD ), the Born effective charge ( Z *), and cohesive energy ( E c ), indicating that there would be a kind of phase‐change material that can achieve the above properties at the same time 10 . A GST with good performances is developed from the complement of GeTe with Sb 2 Te 3 octahedrons.…”

Data-Centric Architecture for Self-Driving Laboratories with Autonomous Discovery of New Nanomaterials

“…Materials Acceleration Platforms (MAP) [ 19 ] are an emerging paradigm to accelerate the discovery of materials and especially functional nanomaterials. The reduced timeline of accelerated nanomaterial development is facilitated by the convergence of High-Throughput Computational (HTC) screening [ 53 , 54 , 55 , 56 ] with improved computations using ab initio codes for simulations [ 57 , 58 ] of electronic structure, materials properties predictions [ 59 , 60 , 61 ], automation [ 62 ], and robotic [ 63 , 64 , 65 ] systems for chemistry laboratories, using scientific AI in materials science [ 66 ] and the diversity of machine learning methods adapted to material science and areas of physics and chemistry.…”