Ab initio molecular dynamics and materials design for embedded phase-change memory
npj Computational Materials, vol. 7
Abstract
Abstract The Ge2Sb2Te5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room temperature. However widely used, this composition is not suitable for embedded memories—for example, for automotive applications, which require very high working temperatures above 300 °C. Ge–Sb–Te alloys with higher Ge content, most prominently Ge2Sb1Te2 (‘212’), have been studied as suitable alternatives, but their atomic structures and structure–property relationships have remained widely unexplored. Here, we report comprehensive first-principles simulations that give insight into those emerging materials, located on the compositional tie-line between Ge2Sb1Te2 and elemental Ge, allowing for a direct comparison with the established Ge2Sb2Te5 material. Electronic-structure computations and smooth overlap of atomic positions (SOAP) similarity analyses explain the role of excess Ge content in the amorphous phases. Together with energetic analyses, a compositional threshold is identified for the viability of a homogeneous amorphous phase (‘zero bit’), which is required for memory applications. Based on the acquired knowledge at the atomic scale, we provide a materials design strategy for high-performance embedded phase-change memories with balanced speed and stability, as well as potentially good cycling capability.
Authors 7
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Affiliation as printed
Key Laboratory of Materials Processing Engineering, College of Materials Science and Engineering, Xi’an Shiyou University, Xi’an, China
Key Laboratory of Materials Processing Engineering, College of Materials Science and Engineering, Xi'an Shiyou University, Xi'an, China
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Affiliation as printed
Center for Alloy Innovation and Design (CAID), State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, China
Materials Studio for Neuro-inspired Computing, School of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an, China
Center for Alloy Innovation and Design (CAID), State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, China
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Affiliation as printed
Center for Alloy Innovation and Design (CAID), State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, China
Materials Studio for Neuro-inspired Computing, School of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an, China
Center for Alloy Innovation and Design (CAID), State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, China
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Affiliation as printed
Center for Alloy Innovation and Design (CAID), State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, China
Materials Studio for Neuro-inspired Computing, School of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an, China
Center for Alloy Innovation and Design (CAID), State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, China
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Affiliation as printed
Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, Oxford, UK
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Sapienza University of Rome · RWTH Aachen University
Affiliation as printed
Department of Physics, Sapienza University of Rome, Rome, Italy
Institute for Theoretical Solid-State Physics, JARA-FIT and JARA-HPC, RWTH Aachen University, Aachen, Germany
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Wei Zhang corresponding
Affiliation as printed
Center for Alloy Innovation and Design (CAID), State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, China
Materials Studio for Neuro-inspired Computing, School of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an, China
Materials Studio for Neuro-inspired Computing, School of Materials Science and Engineering, Xi'an Jiaotong University, Xi'an, China
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