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year 28, Issue 2 (ICOP & ICPET 2022 2022)
ICOP & ICPET _ INPC _ ICOFS 2022, 28(2): 1039-1042 |
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Aliakbari A, Amiri P, Salehi H. Ab-initio study of the optical properties nano-MXene of yttrium carbide (Y2C). ICOP & ICPET _ INPC _ ICOFS 2022; 28 (2) :1039-1042
URL: http://opsi.ir/article-1-2638-en.html
URL: http://opsi.ir/article-1-2638-en.html
1-
2- Shahid Chamran University of Ahvaz
2- Shahid Chamran University of Ahvaz
Abstract: (490 Views)
The calculations are mainly performed using the quantum-espresso calculation package and quasi-potential method in density functional theory and local density approximation. The imaginary contribution diagram of the dielectric function follows; The absorption starts from tiny energies, which indicates that Y2C nano-MXene has no energy bandgap and shows the metallic nature. The energy loss spectrum shows that the sharp plasmonic energy peaks for Y2C nano-MXene in the x, y, and z directions are 6.5, 6.73, and 6.75 eV, respectively. Therefore, there is the most energy loss in the mentioned energies, and in higher energies, the energy loss function tends to zero values.
Keywords: Density functional theory, Optical properties, Nano-MXene, Energy loss function, Metallic nature.
Type of Study: Experimental |
Subject:
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