Electronic and thermal properties of the phase-change memory material, Ge2Sb2Te5, and results from spatially resolved transport calculations
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| Format: | Preprint |
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2025
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| _version_ | 1866916991335399424 |
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| author | Nepal, Kishor Gautam, Aashish Hussein, Ridwan Konstantinou, Konstantinos Elliott, Stephen. R. Ugwumadu, Chinonso Drabold, David A. |
| author_facet | Nepal, Kishor Gautam, Aashish Hussein, Ridwan Konstantinou, Konstantinos Elliott, Stephen. R. Ugwumadu, Chinonso Drabold, David A. |
| contents | We report new insights into the electronic, structural, and transport (heat and charge) properties of the phase-change memory material Ge2Sb2Te5. Using realistic structural models of Konstantinou et. al. [Nat. Commun. 10, 3065 (2019)], we analyze the topology, electronic states, and lattice dynamics with density functional methods, including hybrid-functional calculations and machine-learned interatomic potentials. The Kohn-Sham orbitals near the Fermi level display a strong electron-phonon coupling, and exhibit large energy fluctuations at room temperature. The conduction tail states exhibit larger phonon-induced fluctuations than the valence tail states. To resolve transport at the atomic scale, we employ space-projected electronic conductivity and site-projected thermal conductivity methods. Local analysis of heat transport highlights the role of filamentary networks dominated by Te, with Sb and Ge making progressively smaller contributions. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2510_04783 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electronic and thermal properties of the phase-change memory material, Ge2Sb2Te5, and results from spatially resolved transport calculations Nepal, Kishor Gautam, Aashish Hussein, Ridwan Konstantinou, Konstantinos Elliott, Stephen. R. Ugwumadu, Chinonso Drabold, David A. Materials Science We report new insights into the electronic, structural, and transport (heat and charge) properties of the phase-change memory material Ge2Sb2Te5. Using realistic structural models of Konstantinou et. al. [Nat. Commun. 10, 3065 (2019)], we analyze the topology, electronic states, and lattice dynamics with density functional methods, including hybrid-functional calculations and machine-learned interatomic potentials. The Kohn-Sham orbitals near the Fermi level display a strong electron-phonon coupling, and exhibit large energy fluctuations at room temperature. The conduction tail states exhibit larger phonon-induced fluctuations than the valence tail states. To resolve transport at the atomic scale, we employ space-projected electronic conductivity and site-projected thermal conductivity methods. Local analysis of heat transport highlights the role of filamentary networks dominated by Te, with Sb and Ge making progressively smaller contributions. |
| title | Electronic and thermal properties of the phase-change memory material, Ge2Sb2Te5, and results from spatially resolved transport calculations |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.04783 |