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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![]() ![]() ![]() ![]() ![]() | |
2021-04-14 | |
Source Publication | Journal of Materials Chemistry C
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ISSN | 2050-7534 |
Volume | 9Issue: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. |
DOI | 10.1039/d1tc00073j |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Materials Science ; Physics |
WOS Subject | Materials Science, Multidisciplinary ; Physics, Applied |
WOS ID | WOS:000633044300001 |
Scopus ID | 2-s2.0-85104193422 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF PHYSICS AND CHEMISTRY INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Ng, Kar Wei; Pan, Hui |
Affiliation | 1.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 Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author Affilication | INSTITUTE 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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