On the origin of in-gap states in amorphous Ge2Sb2Te5

DOI

<p>The localized states in the band gap of amorphous phase change alloys like Ge2Sb2Te5 control the electrical conduction via the Poole-Frenkel mechanism. Understanding the origin of in-gap states and their evolution in time during aging of the glass is therefore important for the control of the resistance drift in phase change memory devices. Here, we use a machine learning interatomic potential to generate several models of Ge2Sb2Te5 whose electronic structure is then analyzed within density functional theory with a hybrid functional. A detailed statistical analysis of the structural motifs on which the in-gap states are localized, reveals that the vast majority of in-gap states involve wrong bonds (homopolar or Ge-Sb bonds) often accompanied by Ge in tetrahedral configurations or overcoordinated Ge and Sb atoms. Metadynamics simulations mimicking glass aging support the picture that structural relaxations lead to the depletion of in-gap states and then to an increase of resistance. The simulations thus provide important insights for the mitigation of the resistance drift in phase change memory devices.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:af-p5
Related Identifier https://doi.org/10.1016/j.actamat.2026.122251
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:mf-29
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1z76q-e6n84
Provenance
Creator Abou El Kheir, Omar; Bernasconi, Marco
Publisher Materials Cloud
Publication Year 2026
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/plain
Discipline Materials Science and Engineering