High-throughput screening to identify two-dimensional layered phase-change chalcogenides for embedded memory applications

Chalcogenide phase-change materials (PCMs) are showing versatile possibilities in cutting-edge applications, including non-volatile memory, neuromorphic computing, and nano-photonics. However, for embedded phase-change memory applications, conventional PCMs suffer from insufficient thermal stability because of their relatively low crystallization temperatures (T_x). Although doping with additional alloying elements could improve the amorphous stability, it also increases the tendency towards compositional partitioning and phase separation. Recently, a two-dimensional (2D) layered compound CrGeTe₃ (CrGT) was developed as a PCM, showing a high T_x ~ 276 °C with an inverse change in resistive-switching character upon phase transition. Here, we report a high-throughput materials screening for 2D layered phase-change chalcogenides. We aim to clarify whether the high T_x and the inverse electrical resistance contrast are intrinsic features of 2D PCMs. In total, twenty-five 2D chalcogenides with CrGT trilayer structures have been identified from a large database. We then focused on selected layered tellurides by performing thorough ab initio simulations and experimental investigations and confirming that their amorphous phase indeed has a much higher T_x than conventional PCMs. We attribute this enhanced amorphous stability to the structurally complex nuclei required to render crystallization possible. Overall, we regard InGeTe₃ as a balanced 2D PCM with both high thermal stability and large electrical contrast for embedded memory applications.