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Magnetic and electronic properties of 2D TiX3(X = F, Cl, Br and I)
Jiazhong Geng1; Iat Neng Chan2; Haoqiang Ai3; Kin Ho Lo3; Yoshiyuki Kawazoe4,5,6; Kar Wei Ng1; Hui Pan1,2
2020-07-14
Source PublicationPhysical Chemistry Chemical Physics
ISSN1463-9076
Volume22Issue:31Pages:17632-17638
Other Abstract

Searching for two-dimensional (2D) materials with a high phase-transition temperature and magnetic anisotropy is critical to the development of spintronics. Herein, we investigate the electronic and magnetic properties of 2D TiX3 (X = F, Cl, Br and I) monolayers based on density-functional theory (DFT). We show that the 2D TiX3 monolayers are stable dynamically and thermodynamically as evidenced by phonon and molecular dynamics calculations, respectively, and show their semiconducting nature. We find that the TiBr3 and TiI3 monolayers are ferromagnetic with magnetic anisotropy out of plane, which are intrinsic without the need for external intervention. The magnetic anisotropy energies of the TiBr3 and TiI3 monolayers are 0.8 and 2.5 meV per s.f., respectively. The Curie temperatures of TiBr3 and TiI3 are 75 K and 90 K, respectively. We further show that the interlayer magnetic coupling and magnetic anisotropy energies (MAE) of the bilayer TiI3 can be tuned by the interlayer distance. Additionally, a two-step transition in the magnetic state is observed in the bilayer TiI3 with AB′ stacking under applied strain in a vertical direction. It is expected that our design may enrich two-dimensional functional materials, which may find versatile applications.

DOI10.1039/d0cp02072a
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000560847500017
Scopus ID2-s2.0-85089712887
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Cited Times [WOS]:2   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorKar Wei Ng
Affiliation1.Institute of Applied Physics and Materials Engineering,University of Macau,Macao,Macao
2.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,Macao SAR,Macao
3.Department of Electrochemical Engineering,Faculty of Science and Technology,University of Macau,Macao SAR,Macao
4.New Industry Creation Hatchery Center,Tohoku University,Sendai,Japan
5.Department of Physics and Nanotechnology,Srm Institute of Science and Technology,Kattankulathur Tamil Nadu,603203,India
6.School of Physics,Suranaree University of Technology,Nakhon Ratchasima,111 University Avenue Muang,30000,Thailand
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Jiazhong Geng,Iat Neng Chan,Haoqiang Ai,et al. Magnetic and electronic properties of 2D TiX3(X = F, Cl, Br and I)[J]. Physical Chemistry Chemical Physics,2020,22(31):17632-17638.
APA Jiazhong Geng,Iat Neng Chan,Haoqiang Ai,Kin Ho Lo,Yoshiyuki Kawazoe,Kar Wei Ng,&Hui Pan.(2020).Magnetic and electronic properties of 2D TiX3(X = F, Cl, Br and I).Physical Chemistry Chemical Physics,22(31),17632-17638.
MLA Jiazhong Geng,et al."Magnetic and electronic properties of 2D TiX3(X = F, Cl, Br and I)".Physical Chemistry Chemical Physics 22.31(2020):17632-17638.
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