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Revealing the intrinsic nature of the mid-gap defects in amorphous Ge2Sb2Te5

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  • Konstantinos Konstantinou

    (University of Cambridge)

  • Felix C. Mocanu

    (University of Cambridge)

  • Tae-Hoon Lee

    (University of Cambridge)

  • Stephen R. Elliott

    (University of Cambridge)

Abstract

Understanding the relation between the time-dependent resistance drift in the amorphous state of phase-change materials and the localised states in the band gap of the glass is crucial for the development of memory devices with increased storage density. Here a machine-learned interatomic potential is utilised to generate an ensemble of glass models of the prototypical phase-change alloy, Ge2Sb2Te5, to obtain reliable statistics. Hybrid density-functional theory is used to identify and characterise the geometric and electronic structures of the mid-gap states. 5-coordinated Ge atoms are the local defective bonding environments mainly responsible for these electronic states. The structural motif for the localisation of the mid-gap states is a crystalline-like atomic environment within the amorphous network. An extra electron is trapped spontaneously by these mid-gap states, creating deep traps in the band gap. The results provide significant insights that can help to rationalise the design of multi-level-storage memory devices.

Suggested Citation

  • Konstantinos Konstantinou & Felix C. Mocanu & Tae-Hoon Lee & Stephen R. Elliott, 2019. "Revealing the intrinsic nature of the mid-gap defects in amorphous Ge2Sb2Te5," Nature Communications, Nature, vol. 10(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:10:y:2019:i:1:d:10.1038_s41467-019-10980-w
    DOI: 10.1038/s41467-019-10980-w
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    Cited by:

    1. John C. Thomas & Wei Chen & Yihuang Xiong & Bradford A. Barker & Junze Zhou & Weiru Chen & Antonio Rossi & Nolan Kelly & Zhuohang Yu & Da Zhou & Shalini Kumari & Edward S. Barnard & Joshua A. Robinson, 2024. "A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
    2. Renjie Wu & Rongchuan Gu & Tamihiro Gotoh & Zihao Zhao & Yuting Sun & Shujing Jia & Xiangshui Miao & Stephen R. Elliott & Min Zhu & Ming Xu & Zhitang Song, 2023. "The role of arsenic in the operation of sulfur-based electrical threshold switches," Nature Communications, Nature, vol. 14(1), pages 1-10, December.

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