Ferroelectricity in oxygen-terminated 2D carbides of lanthanide elements
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866916269267091456 |
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| author | Han, Lin Sun, Wencong Liu, Pingwei Lin, Xianqing Liu, Dan Tomanek, David |
| author_facet | Han, Lin Sun, Wencong Liu, Pingwei Lin, Xianqing Liu, Dan Tomanek, David |
| contents | We investigate the properties of oxygen-functionalized carbides of lanthanide elements with the composition M2CO2 (M=Gd, Tb,Dy) that form two-dimensional (2D) structures. Our ab initio calculations reveal that oxygen termination turns M2C monolayers into semiconductors with two dynamically stable phases. Of these, the energetically favored alpha-phase becomes ferroelectric, whereas the beta-phase turns anti-ferroelectric. Applying in-plane biaxial strain may transform one phase into the other, changes the ferroelectric polarization of the alpha-phase in a linear fashion, and modifies the size and nature of the fundamental band gap from direct to indirect. The structure with a direct band gap exhibits in-plane isotropic electronic and optical properties. This previously unexplored class of systems also exhibits excellent photon absorption in the ultraviolet range. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_00293 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Ferroelectricity in oxygen-terminated 2D carbides of lanthanide elements Han, Lin Sun, Wencong Liu, Pingwei Lin, Xianqing Liu, Dan Tomanek, David Materials Science We investigate the properties of oxygen-functionalized carbides of lanthanide elements with the composition M2CO2 (M=Gd, Tb,Dy) that form two-dimensional (2D) structures. Our ab initio calculations reveal that oxygen termination turns M2C monolayers into semiconductors with two dynamically stable phases. Of these, the energetically favored alpha-phase becomes ferroelectric, whereas the beta-phase turns anti-ferroelectric. Applying in-plane biaxial strain may transform one phase into the other, changes the ferroelectric polarization of the alpha-phase in a linear fashion, and modifies the size and nature of the fundamental band gap from direct to indirect. The structure with a direct band gap exhibits in-plane isotropic electronic and optical properties. This previously unexplored class of systems also exhibits excellent photon absorption in the ultraviolet range. |
| title | Ferroelectricity in oxygen-terminated 2D carbides of lanthanide elements |
| topic | Materials Science |
| url | https://arxiv.org/abs/2406.00293 |