Elastic and electronic properties of C2N monolayer: first-principles calculation


Lim, Thong Leng and Abdullahi, Yusuf Zuntu and Tiem, Leong Yoon (2019) Elastic and electronic properties of C2N monolayer: first-principles calculation. Materials Research Express, 6 (2). ISSN 2053-1591

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In this paper, elastic constants, elasticity and the electronic properties of C2N monolayer are studied using density functional theory. The in-plane stiffness and the Poisson's ratio values tally with a similar graphitic two-dimensional carbon nitride sheet. The calculated critical point (elastic points) for both the uni- and bi-axial strains show that the C2N monolayer can withstand longer tensions in the elastic region more than that for heptazine sheet. Our results validate the mechanical stability of C2N monolayer. The band gap of the C2N monolayer is found to decrease under applied mechanical strains. The decrease in band gap is a result of a uniform high energy shift of p-like orbital including s orbital states towards fermi level. We find no change in the geometry and band gap size of the C2N monolayer under electric field up to a peak value of 10 V nm−1.

Item Type: Article
Uncontrolled Keywords: C2N monolayer; Density Functional Theory; Elastic constants; Electronic properties.
Subjects: T Technology > TA Engineering (General). Civil engineering (General) > TA401-492 Materials of engineering and construction. Mechanics of materials
Divisions: Faculty of Engineering and Technology (FET)
Depositing User: Ms Suzilawati Abu Samah
Date Deposited: 15 Feb 2022 02:50
Last Modified: 15 Feb 2022 02:50
URII: http://shdl.mmu.edu.my/id/eprint/9143


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