Asymmetric Janus functionalization induced magnetization and switchable out-of-plane polarization in 2D MXene Mo <subscript>2</subscript> CXX'.
In: Physical chemistry chemical physics : PCCP, Jg. 25 (2023-03-22), Heft 12, S. 8676-8683
academicJournal
Zugriff:
Exploring two-dimensional (2D) van der Waals materials with out-of-plane polarization and electromagnetic coupling is essential for the development of next-generation nano-memory devices. A novel class of 2D monolayer materials with predicted spin-polarized semi-conductivity, partially compensated antiferromagnetic (AFM) order, fairly high Curie temperature, and out-of-plane polarization is analyzed in this work for the first time. Based on density functional theory calculations, we systematically studied these properties in asymmetrically functionalized MXenes (Janus Mo 2 C)-Mo 2 CXX' (X, X' = F, O, and OH). Using ab initio molecular dynamics (AIMD) and phonon spectrum calculations, the thermal and dynamic stabilities of six functionalized Mo 2 CXX' were identified. Our DFT+ U calculation results also provided a switching path for out-of-plane polarizations, where the reverse of electric polarization is driven by terminal-layer atom flipping. More importantly, strong coupling between magnetization and electric polarization originating from spin-charge interactions was observed in this system. Our results confirm that Mo 2 C-FO would be a novel monolayer electromagnetic material, and its magnetization can be modulated by electric polarization.
Titel: |
Asymmetric Janus functionalization induced magnetization and switchable out-of-plane polarization in 2D MXene Mo <subscript>2</subscript> CXX'.
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Autor/in / Beteiligte Person: | Xin, C ; Fan, Z ; Sun, Z ; Li, H ; Jin, G ; Pan, F ; Sui, Y |
Zeitschrift: | Physical chemistry chemical physics : PCCP, Jg. 25 (2023-03-22), Heft 12, S. 8676-8683 |
Veröffentlichung: | Cambridge [England] : Royal Society of Chemistry, c1999-, 2023 |
Medientyp: | academicJournal |
ISSN: | 1463-9084 (electronic) |
DOI: | 10.1039/d2cp05668b |
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