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Title: Two-dimensional porous graphitic carbon nitride C6N7 monolayer: First-principles calculations
Authors: Bafekry, A.
Faraji, M.
Fadlallah, M. M.
Abdolhosseini Sarsari, I.
Jappor, H. R.
Fazeli, S.
Ghergherehchi, M.
Keywords: Calculations
Carbon nitride
Density functional theory
Elastic moduli
Electronic properties
Porous materials
Density functional theory methods
Electronic dispersions
First principle calculations
Graphitic carbon nitrides
Mechanical and electronic properties
Porous graphitic carbon
Ultraviolet region
Young modulus
Issue Date: 2021
Publisher: American Institute of Physics Inc.
Abstract: The fabrication of the C6N7 monolayer [Zhao et al., Sci. Bull. 66, 1764 (2021)] motivated us to discover the optical, structural, mechanical, and electronic properties of the C6N7 monolayer by employing the density functional theory (DFT) method. We find that the shear modulus and Young's modulus of the C6N7 monolayer are smaller than the relevant values of graphene. However, Poisson's ratio is more significant than that of graphene. Applying the PBE (HSE06) functional bandgap of the C6N7 monolayer is 1.2 (1.97) eV, and the electronic dispersion is almost isotropic around the ? point. C6N7 is more active in the ultraviolet region as compared to the visible light region. This study provides outstanding results, highlighting the bright viewpoints for the applications of the C6N7 monolayer in electronic and optical systems. © 2021 Author(s).
ISSN: 0003-6951
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

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