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Magnetic and Electronic Properties of 2D MSX (M= Ti, V, Co and Ni, X= Br and I)
Li Yutong; Bai H; KWOK CHI TAT; Pan Hui
2023-08
Source PublicationPhysical Chemistry Chemical Physics
Volume25Pages:18691-18697
Abstract

Recently, two-dimensional (2D) metal sulfide halides have attracted much attention due to their unique magnetic and electronic properties. In this work, we design a family of 2D MSXs (M = Ti, V, Mn, Fe, Co, and Ni, X = Br and I) and investigate their structural, mechanical, magnetic, and electronic properties based on first-principles calculations. We find that TiSI, VSBr, VSI, CoSI, NiSBr, and NiSI are kinetically, thermodynamically, and mechanically stable. Other 2D MSXs are unstable because MnSBr, MnSI, FeSBr, FeSI and CoSBr show significant imaginary phonon dispersions and TiSBr has a negative elastic constant (C44). All stable MSXs are magnetic, and their ground states vary with different compositions. TiSI, VSBr, and VSI are semiconductors with anti-ferromagnetic (AFM) ground states, while CoSI, NiSBr, and NiSI are half-metallic and ferromagnetic (FM). The AFM character is contributed by the super-exchange interactions, while the FM states are related to the carrier-mediated double-exchange. Our findings demonstrate the effectiveness of composition engineering in designing novel 2D multifunctional materials with properties suitable for various applications.

URLView the original
Indexed BySCIE
Language英語English
Document TypeJournal article
CollectionDEPARTMENT OF ELECTROMECHANICAL ENGINEERING
INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorPan Hui
AffiliationUniversity of Macau
Recommended Citation
GB/T 7714
Li Yutong,Bai H,KWOK CHI TAT,et al. Magnetic and Electronic Properties of 2D MSX (M= Ti, V, Co and Ni, X= Br and I)[J]. Physical Chemistry Chemical Physics, 2023, 25, 18691-18697.
APA Li Yutong., Bai H., KWOK CHI TAT., & Pan Hui (2023). Magnetic and Electronic Properties of 2D MSX (M= Ti, V, Co and Ni, X= Br and I). Physical Chemistry Chemical Physics, 25, 18691-18697.
MLA Li Yutong,et al."Magnetic and Electronic Properties of 2D MSX (M= Ti, V, Co and Ni, X= Br and I)".Physical Chemistry Chemical Physics 25(2023):18691-18697.
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