UM  > Faculty of Science and Technology  > DEPARTMENT OF PHYSICS AND CHEMISTRY
Residential Collegefalse
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 PublicationPhysical Chemistry Chemical Physics
ISSN1463-9076
Volume25Issue: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.

DOI10.1039/d3cp01842c
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:001023693600001
PublisherROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Scopus ID2-s2.0-85165302036
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionDEPARTMENT OF PHYSICS AND CHEMISTRY
INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
DEPARTMENT OF ELECTROMECHANICAL ENGINEERING
Corresponding AuthorKwok,Chi Tat; Pan,Hui
Affiliation1.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 AffilicationFaculty of Science and Technology
Corresponding Author AffilicationFaculty 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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li,Yutong]'s Articles
[Li,Bowen]'s Articles
[Bai,Haoyun]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li,Yutong]'s Articles
[Li,Bowen]'s Articles
[Bai,Haoyun]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li,Yutong]'s Articles
[Li,Bowen]'s Articles
[Bai,Haoyun]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.