Two-dimensional porous graphitic carbon nitride C6N7 monolayer: First-principles calculations

被引：72
作者：
Bafekry, A. [1 ]
Faraji, M. [2 ]
Fadlallah, M. M. [3 ]
Sarsari, I. Abdolhosseini [4 ]
Jappor, H. R. [5 ]
Fazeli, S. [6 ]
Ghergherehchi, M. [7 ]
机构：
[1] Shahid Beheshti Univ, Dept Radiat Applicat, Tehran, Iran
[2] TOBB Univ Econ & Technol, Micro & Nanotechnol Grad Program, Sogutozu Caddesi 43 Sogutozu, TR-06560 Ankara, Turkey
[3] Benha Univ, Dept Phys, Fac Sci, Banha 13518, Egypt
[4] Isfahan Univ Technol, Dept Phys, Esfahan 8415683111, Iran
[5] Univ Babylon, Dept Phys, Coll Educ Pure Sci, Hilla, Iraq
[6] Sharif Univ Technol, Dept Mat Sci & Engn, POB 11155-9466, Tehran, Iran
[7] Sungkyunkwan Univ, Dept Elect & Comp Engn, Suwon 16419, South Korea
来源：
APPLIED PHYSICS LETTERS | 2021年 / 119卷 / 14期
基金：
新加坡国家研究基金会;
关键词：
EFFICIENT; GRAPHENE; MODULUS; GAS;
D O I：
10.1063/5.0060496
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
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 Gamma 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. Published under an exclusive license by AIP Publishing.
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页数：5
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