UM  > Faculty of Science and Technology  > DEPARTMENT OF PHYSICS AND CHEMISTRY
Residential Collegefalse
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 PublicationJournal of Materials Chemistry C
ISSN2050-7526
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.

KeywordAb Initio Design Of a New Family Of 2d Materials: Transition Metal Carbon Nitrogen Compounds (Mcns)
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
PublisherROYAL SOC CHEMISTRY
The Source to ArticlePB_Publication
Scopus ID2-s2.0-85104193422
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionDEPARTMENT OF PHYSICS AND CHEMISTRY
Corresponding AuthorKar Wei Ng; Hui Pan
Affiliation1.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 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
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.
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
[Jiazhong Geng]'s Articles
[Keyu An]'s Articles
[Iat-Neng Chan]'s Articles
Baidu academic
Similar articles in Baidu academic
[Jiazhong Geng]'s Articles
[Keyu An]'s Articles
[Iat-Neng Chan]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Jiazhong Geng]'s Articles
[Keyu An]'s Articles
[Iat-Neng Chan]'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.