The local structural differences in amorphous Ge-Sb-Te alloys

Qiao, Chong; Guo, Y. R.; Wang, J. J.; Shen, H.; Wang, S. Y.; Zheng, Y. X.; Zhang, R. J.; Chen, L. Y.; Wang, C. Z.; Ho, K. M.

doi:10.1016/j.jallcom.2018.10.011

The local structural differences in amorphous Ge-Sb-Te alloys

Journal Article · Wed Oct 03 00:00:00 EDT 2018 · Journal of Alloys and Compounds

DOI:https://doi.org/10.1016/j.jallcom.2018.10.011· OSTI ID:1543552

Qiao, Chong ^[1]; Guo, Y. R. ^[1]; Wang, J. J. ^[1]; Shen, H. ^[1]; ^[2]; Zheng, Y. X. ^[1]; Zhang, R. J. ^[1]; Chen, L. Y. ^[1]; Wang, C. Z. ^[3]; Ho, K. M. ^[3]

Fudan University, Shanghai (China)
Fudan University, Shanghai (China); Key Laboratory for Information Science of Electromagnetic Waves (MoE), Shanghai (China)
Ames Laboratory, and Iowa State University, Ames, IA (United States)

Chalcogenide alloys in pseudobinary line between Sb₂Te₃ and GeTe are extensively utilied in phase change memories for optical and electronic contrast between crystalline and amorphous phases. Different from the crystalline structure, the understanding of amorphous structures is still insufficient due to disorder and distortion. By employing first-principle molecular dynamics simulations and atomistic cluster alignment analysis, the short-range orders and the associated distortions of amorphous Sb₂Te₃, Ge₁Sb₂Te₄, Ge₂Sb₂Te₅, Ge₃Sb₂Te₆ and GeTe are investigated to explore the origin of nature difference. The results reveal that Gesingle bondGe and Sbsingle bondSb bonds present a notable competitive mechanism with GeTe content. The GeTe content has a great influence on Ge- and Te-centered short-range orders but little influence on the structures of Sb-centered clusters, especially for the octahedral sites and unidentified structures. The tetrahedrons in Ge-centered clusters of each alloy show a close proportion, but the fraction of tetrahedrons in total clusters increases with the increasing GeTe content due to the increase in the ratio of Ge atom. As for the distortions of clusters, the distorted tetrahedrons in Ge₂Sb₂Te₅ are closest to the standard tetrahedron, the Peierls distortion of Ge-centered 6-fold octahedron reduces with an increase in GeTe content whereas that of Sb-centered 6-fold octahedron shows a little change. Also, it is found that GeTe content can inhibit the formation of nanocavity but contribute to the formation of the odd rings. Our findings deepens the understanding of amorphous structures, which can promote the design and application of phase-change materials.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Iowa State University, Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Natural Science Foundation of China; Shanghai Municipal Science and Technology Commission

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1543552

Journal Information:: Journal of Alloys and Compounds, Journal Name: Journal of Alloys and Compounds Journal Issue: C Vol. 774; ISSN 0925-8388

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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