Chalcogenide GeSbTe (GST) alloys are exploited as phase change materials in a variety of applications ranging from electronic non-volatile memories to neuromorphic and photonic devices. In most applications, the prototypical Ge2Sb2Te5 compound along the GeTe-Sb2Te3 pseudobinary line is used. Ge-rich GST alloys, off the pseudobinary tie-line with a crystallization temperature higher than that of Ge2Sb2Te5, are currently explored for embedded phase-change memories of interest for automotive applications. During crystallization, Ge-rich GST alloys undergo a phase separation into pure Ge and less Ge-rich alloys. The detailed mechanisms underlying this transformation are, however, largely unknown. In this work, we performed high-throughput calculations based on Density Functional Theory (DFT) to uncover the most favorable decomposition pathways of Ge-rich GST alloys. The knowledge of the DFT formation energy of all GST alloys in the central part of the Ge-Sb-Te ternary phase diagram allowed us to identify the cubic crystalline phases that are more likely to form during the crystallization of a generic GST alloy. This scheme is exemplified by drawing a decomposition map for alloys on the Ge-Ge1Sb2Te4 tie-line. A map of decomposition propensity is also constructed, which suggests a possible strategy to minimize phase separation by still keeping a high crystallization temperature.
Abou El Kheir, O., & Bernasconi, M. (2021). High-throughput calculations on the decomposition reactions of off-stoichiometry gesbte alloys for embedded memories. NANOMATERIALS, 11(9) [10.3390/nano11092382].
Citazione: | Abou El Kheir, O., & Bernasconi, M. (2021). High-throughput calculations on the decomposition reactions of off-stoichiometry gesbte alloys for embedded memories. NANOMATERIALS, 11(9) [10.3390/nano11092382]. | |
Tipo: | Articolo in rivista - Articolo scientifico | |
Carattere della pubblicazione: | Scientifica | |
Presenza di un coautore afferente ad Istituzioni straniere: | No | |
Titolo: | High-throughput calculations on the decomposition reactions of off-stoichiometry gesbte alloys for embedded memories | |
Autori: | Abou El Kheir, O; Bernasconi, M | |
Autori: | BERNASCONI, MARCO (Corresponding) | |
Data di pubblicazione: | 2021 | |
Lingua: | English | |
Rivista: | NANOMATERIALS | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.3390/nano11092382 | |
Appare nelle tipologie: | 01 - Articolo su rivista |
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