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Title: Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation

Abstract

Recently, all-optical memory and optical-computation properties of phase-change materials are receiving intensive attention. Because writing/erasing information in these devices is usually achieved by laser pulses, the interaction between the laser and the phase-change materials becomes a key issue for such new applications. In this work, by a time-dependent density-functional theory molecular-dynamics study, the physics underlying the optical excitation induced amorphization of Sc-Sb-Te is revealed, which goes back to superatom-like Sc-centered structural motifs. These motifs are found to be still robust under the excitation. A selected occupation of the Sc d-t2g orbitals (as a result of optical excitation) leads to a significant change of Sc-centered bond angles. In addition, the especially weak Sb-Te bonds next to the Sc motifs are further diminished by excitations. Therefore, the Sc-centered motifs can promote breaking, switching, and reforming of the surrounding Sb-Te network and, therefore, facilitate the amorphization of Sc-Sb-Te. The study shows the unique role of Sc-centered motifs in optically induced phase transition, and displays potential applications of Sc-Sb-Te alloys in optical memory/computation.

Authors:
ORCiD logo; ORCiD logo; ; ; ; ; ORCiD logo; ORCiD logo;
Publication Date:
Research Org.:
Rensselaer Polytechnic Inst., Troy, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1619778
Alternate Identifier(s):
OSTI ID: 1762491
Grant/Contract Number:  
SC0002623
Resource Type:
Published Article
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Name: npj Computational Materials Journal Volume: 6 Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United Kingdom
Language:
English
Subject:
36 MATERIALS SCIENCE; Electronics, photonics and device physics; Phase transitions and critical phenomena

Citation Formats

Wang, Xue-Peng, Li, Xian-Bin, Chen, Nian-Ke, Bang, Junhyeok, Nelson, Ryky, Ertural, Christina, Dronskowski, Richard, Sun, Hong-Bo, and Zhang, Shengbai. Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation. United Kingdom: N. p., 2020. Web. https://doi.org/10.1038/s41524-020-0303-z.
Wang, Xue-Peng, Li, Xian-Bin, Chen, Nian-Ke, Bang, Junhyeok, Nelson, Ryky, Ertural, Christina, Dronskowski, Richard, Sun, Hong-Bo, & Zhang, Shengbai. Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation. United Kingdom. https://doi.org/10.1038/s41524-020-0303-z
Wang, Xue-Peng, Li, Xian-Bin, Chen, Nian-Ke, Bang, Junhyeok, Nelson, Ryky, Ertural, Christina, Dronskowski, Richard, Sun, Hong-Bo, and Zhang, Shengbai. Wed . "Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation". United Kingdom. https://doi.org/10.1038/s41524-020-0303-z.
@article{osti_1619778,
title = {Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation},
author = {Wang, Xue-Peng and Li, Xian-Bin and Chen, Nian-Ke and Bang, Junhyeok and Nelson, Ryky and Ertural, Christina and Dronskowski, Richard and Sun, Hong-Bo and Zhang, Shengbai},
abstractNote = {Recently, all-optical memory and optical-computation properties of phase-change materials are receiving intensive attention. Because writing/erasing information in these devices is usually achieved by laser pulses, the interaction between the laser and the phase-change materials becomes a key issue for such new applications. In this work, by a time-dependent density-functional theory molecular-dynamics study, the physics underlying the optical excitation induced amorphization of Sc-Sb-Te is revealed, which goes back to superatom-like Sc-centered structural motifs. These motifs are found to be still robust under the excitation. A selected occupation of the Sc d-t2g orbitals (as a result of optical excitation) leads to a significant change of Sc-centered bond angles. In addition, the especially weak Sb-Te bonds next to the Sc motifs are further diminished by excitations. Therefore, the Sc-centered motifs can promote breaking, switching, and reforming of the surrounding Sb-Te network and, therefore, facilitate the amorphization of Sc-Sb-Te. The study shows the unique role of Sc-centered motifs in optically induced phase transition, and displays potential applications of Sc-Sb-Te alloys in optical memory/computation.},
doi = {10.1038/s41524-020-0303-z},
journal = {npj Computational Materials},
number = 1,
volume = 6,
place = {United Kingdom},
year = {2020},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1038/s41524-020-0303-z

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