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Status | 已發表Published |
Ab initio design of a new family of 2D materials: transition metal carbon nitrogen compounds (MCNs) | |
Jiazhong Geng1; Keyu An1; Iat-Neng Chan2; Haoqiang Ai3; Kin Ho Lo3; Kar Wei Ng1; Yoshiyuki Kawazoe4,5,6; Hui Pan1,2 | |
2021-03-06 | |
Source Publication | Journal of Materials Chemistry C |
ISSN | 2050-7526 |
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. |
Keyword | Ab Initio Design Of a New Family Of 2d Materials: Transition Metal Carbon Nitrogen Compounds (Mcns) |
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 |
Publisher | ROYAL SOC CHEMISTRY |
The Source to Article | PB_Publication |
Scopus ID | 2-s2.0-85104193422 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF PHYSICS AND CHEMISTRY |
Corresponding Author | Kar Wei Ng; Hui Pan |
Affiliation | 1.Institute of Applied Physics and Materials Engineering, University of Macau, Macao, P. R. China 2.Department of Physics and Chemistry, Faculty of Science and Technology, University of Macau, Macao SAR, P. R. China. 3.Department of Electrochemical Engineering, Faculty of Science and Technology, University of Macau, Macao SAR, P. R. China 4.New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan 5.Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathur 603203, Tamil Nadu, India 6.School of Physics, Suranaree University of Technology, 111 University Avenue Muang, Nakhon Ratchasima 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 | Jiazhong Geng,Keyu An,Iat-Neng Chan,et al. Ab initio design 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 | Jiazhong Geng., Keyu An., Iat-Neng Chan., Haoqiang Ai., Kin Ho Lo., Kar Wei Ng., Yoshiyuki Kawazoe., & Hui Pan (2021). Ab initio design of a new family of 2D materials: transition metal carbon nitrogen compounds (MCNs). Journal of Materials Chemistry C, 9(14), 4748-4756. |
MLA | Jiazhong Geng,et al."Ab initio design 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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