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Ab initiodesign of a new family of 2D materials: transition metal carbon nitrogen compounds (MCNs)
Geng, Jiazhong1; An, Keyu1; Chan, Iat Neng2; Ai, Haoqiang3; Lo, Kin Ho3; Ng, Kar Wei1; Kawazoe, Yoshiyuki4,5,6; Pan, Hui1,2
2021-04-14
Source PublicationJournal of Materials Chemistry C
ISSN2050-7534
Volume9Issue:14Pages:4748-4756
Abstract

Two-dimensional (2D) materials with unique structures and diverse applications have attracted extensive interest. Here, we survey a new series of two-dimensional materials, transition metal carbon nitrogen compounds (MCNs), and investigate their physical properties based on density-functional theory (DFT). We show that 2D MCN (M = Ti, Mn, Co, Cu and Zn) monolayers are dynamically, thermodynamically and mechanically stable as evidenced by the calculated phonon dispersion, molecular dynamics simulations, and elastic properties. We find that TiCN with an in-plane stiffness of 32.64 GPa nm shows non-magnetic and semiconducting nature, and MnCN is anti-ferromagnetic in the ground state with an indirect bandgap. CoCN is ferromagnetic with half-metal characteristics. Different from the strong coupling between Co and nonmetal atoms in CoCN, the magnetic moments in antiferromagnetic CuCN and ferromagnetic ZnCN are mainly localized on the N atoms. Our study predicts a new family of 2D materials, which could be applied in nanodevices and magnetic storage devices, and provides guidance on the design of novel 2D materials.

DOI10.1039/d1tc00073j
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied
WOS IDWOS:000633044300001
Scopus ID2-s2.0-85104193422
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Citation statistics
Document TypeJournal article
CollectionDEPARTMENT OF PHYSICS AND CHEMISTRY
INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorNg, Kar Wei; Pan, Hui
Affiliation1.Institute of Applied Physics and Materials Engineering, University of Macau, Macao
2.Department of Physics and Chemistry, Faculty of Science and Technology, University of Macau, Macao
3.Department of Electrochemical Engineering, Faculty of Science and Technology, University of Macau, Macao
4.New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan
5.Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathur, 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;  Faculty of Science and Technology
Recommended Citation
GB/T 7714
Geng, Jiazhong,An, Keyu,Chan, Iat Neng,et al. Ab initiodesign of a new family of 2D materials: transition metal carbon nitrogen compounds (MCNs)[J]. Journal of Materials Chemistry C, 2021, 9(14), 4748-4756.
APA Geng, Jiazhong., An, Keyu., Chan, Iat Neng., Ai, Haoqiang., Lo, Kin Ho., Ng, Kar Wei., Kawazoe, Yoshiyuki., & Pan, Hui (2021). Ab initiodesign of a new family of 2D materials: transition metal carbon nitrogen compounds (MCNs). Journal of Materials Chemistry C, 9(14), 4748-4756.
MLA Geng, Jiazhong,et al."Ab initiodesign of a new family of 2D materials: transition metal carbon nitrogen compounds (MCNs)".Journal of Materials Chemistry C 9.14(2021):4748-4756.
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