Residential College | false |
Status | 已發表Published |
Mechanical, magnetic and electronic properties of 2D MSX (M = Ti, V, Co and Ni, X = Br and I) | |
Li,Yutong1; Li,Bowen2; Bai,Haoyun2; Yu,Zhichao2; Kwok,Chi Tat1,2; Pan,Hui2,3 | |
2023-06-22 | |
Source Publication | Physical Chemistry Chemical Physics |
ISSN | 1463-9076 |
Volume | 25Issue:28Pages: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 (C). 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. |
DOI | 10.1039/d3cp01842c |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Chemistry ; Physics |
WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
WOS ID | WOS:001023693600001 |
Publisher | ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND |
Scopus ID | 2-s2.0-85165302036 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF PHYSICS AND CHEMISTRY INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING DEPARTMENT OF ELECTROMECHANICAL ENGINEERING |
Corresponding Author | Kwok,Chi Tat; Pan,Hui |
Affiliation | 1.Department of Electromechanical Engineering,Faculty of Science and Technology,University of Macau,Macao SAR,Macao 2.Institute of Applied Physics and Materials Engineering,University of Macau,Macao SAR,Macao 3.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,Macao SAR,Macao |
First Author Affilication | Faculty of Science and Technology |
Corresponding Author Affilication | Faculty of Science and Technology; INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Recommended Citation GB/T 7714 | Li,Yutong,Li,Bowen,Bai,Haoyun,et al. Mechanical, magnetic and electronic properties of 2D MSX (M = Ti, V, Co and Ni, X = Br and I)[J]. Physical Chemistry Chemical Physics, 2023, 25(28), 18691-18697. |
APA | Li,Yutong., Li,Bowen., Bai,Haoyun., Yu,Zhichao., Kwok,Chi Tat., & Pan,Hui (2023). Mechanical, magnetic and electronic properties of 2D MSX (M = Ti, V, Co and Ni, X = Br and I). Physical Chemistry Chemical Physics, 25(28), 18691-18697. |
MLA | Li,Yutong,et al."Mechanical, magnetic and electronic properties of 2D MSX (M = Ti, V, Co and Ni, X = Br and I)".Physical Chemistry Chemical Physics 25.28(2023):18691-18697. |
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