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- Title
Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation.
- Authors
Wang, Xue-Peng; Li, Xian-Bin; Chen, Nian-Ke; Bang, Junhyeok; Nelson, Ryky; Ertural, Christina; Dronskowski, Richard; Sun, Hong-Bo; Zhang, Shengbai
- 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.
- Publication
NPJ Computational Materials, 2020, Vol 6, Issue 1, p1
- ISSN
2057-3960
- Publication type
Article
- DOI
10.1038/s41524-020-0303-z