Two-Dimensional Porous Graphitic Carbon Nitride C6n7 Monolayer: First-Principles Calculations
Two-Dimensional Porous Graphitic Carbon Nitride C6n7 Monolayer: First-Principles Calculations
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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).
Description
Keywords
Calculations, Carbon nitride, Density functional theory, Elastic moduli, Electronic properties, Graphene, Porous materials, Density functional theory methods, Electronic dispersions, First principle calculations, Graphitic carbon nitrides, Isotropics, Mechanical and electronic properties, Porous graphitic carbon, Two-dimensional, Ultraviolet region, Young modulus, Monolayers, Two-dimensional, Monolayers, Graphitic carbon nitrides, Carbon nitride, Isotropics, Elastic moduli, Electronic dispersions, Porous graphitic carbon, Density functional theory methods, Electronic properties, Density functional theory, Ultraviolet region, Young modulus, Porous materials, Graphene, Calculations, First principle calculations, Mechanical and electronic properties
Fields of Science
02 engineering and technology, 01 natural sciences, 0104 chemical sciences, 0210 nano-technology
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OpenCitations Citation Count
83
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Volume
119
Issue
14
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