Bonding similarities and differences between Y–Sb–Te and Sc–Sb–Te phase-change memory materials

Zhou, Yuxing; Sun, Liang; Zewdie, Getasew M.; Mazzarello, Riccardo; Deringer, Volker L.; Ma, Evan; Zhang, Wei

doi:10.1039/d0tc00096e

Title: Bonding similarities and differences between Y–Sb–Te and Sc–Sb–Te phase-change memory materials

Journal Article · Thu Feb 06 00:00:00 EST 2020 · Journal of Materials Chemistry C

DOI:https://doi.org/10.1039/d0tc00096e· OSTI ID:1800128

Zhou, Yuxing ^[1]; Sun, Liang ^[2]; Zewdie, Getasew M. ^[1]; Mazzarello, Riccardo ^[3];

^[4]; Ma, Evan ^[5];

^[1]

Xi'an Jiaotong Univ., Shaanxi (China)
Xi'an Shiyou University (China)
RWTH Aachen Univ. (Germany)
Univ. of Oxford (United Kingdom)
Johns Hopkins Univ., Baltimore, MD (United States)

The scandium (Sc) – alloyed Sb₂Te₃ phase-change alloy has recently been found to enable ultrafast crystal nucleation due to the formation of Sc-stabilized octahedral motifs in the amorphous phase, rendering cache-type phase-change memory feasible. When yttrium (Y) is added, however, non-octahedral bonding patterns form in the amorphous Sb₂Te₃-based network even though Y has a valence electron configuration similar to that of Sc and also forms perfect octahedral bonding environments with tellurium in the YTe crystal. Here we elucidate the origin of this difference between Sc and Y, by carrying out thorough ab initio simulations and orbital-based bonding analyses on amorphous Y–Sb–Te and Sc–Sb–Te compounds. We also demonstrate how the smooth overlap of atomic positions (SOAP) similarity kernel can be used to quantify the structural similarity of local motifs in the amorphous phase with respect to various crystalline yttrium and scandium tellurides, both in the nearest-neighbor shell and beyond. We discover that the bonding contrast of Y- and Sc-centered structural motifs in amorphous Sb₂Te₃ stems from their parent crystals at high Te concentrations. The larger atomic radius of Y and the weaker charge transfer when bonded with Te is found to allow more Te neighbors and cause a more open bonding environment, leading to higher coordination numbers and non-octahedral environments. We discuss the implications of the different local environments for practical applications in memory devices.

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Research Organization:: Johns Hopkins University, Baltimore, MD (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: FG02-03ER46056; BP2018008; FG02-19ER46056

OSTI ID:: 1800128

Alternate ID(s):: OSTI ID: 1600044

Journal Information:: Journal of Materials Chemistry C, Vol. 8, Issue 11; ISSN 2050-7526

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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