Simulation and investigation of the optical properties of yttrium carbide Yn+1Cn (n =1, 2, and 3) Nano-MXenes

Subject Areas : Modeling

Amir  Aliakbari ¹ (Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran)
Peiman  Amiri ² (Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz,Ahvaz,Iran)
Zeynab  Amoudeh ³ (Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Irann)

Received: 2024-02-15 Accepted : 2024-03-13 Published : 2024-05-11

Keywords: Density functional theory, Nano-MXenes, Metallic nature, Optical properties,

Abstract :

In the current research, the calculations were mainly done using Quantum-Espresso computing package and pseudo-potential method in the framework of density functional theory and local density approximation (LDA). In addition, random phase approximation has been used in the investigation of optical properties. The large negative values of the real part of the dielectric function, show that the materials exhibit a behavior similar to that of Drude-like. Where the value of is negative or very close to zero, the electromagnetic wave does not propagate and absorption and dissipation processes take place. The diagrams of the imaginary part of the dielectric function indicate that the absorption process started from small energies and yttrium carbide MXenes (Yn+1Cn; n=1, 2, 3) have no energy gap, which confirms the metallic nature. Also the most obvious peaks in the y-direction indicate the greater interaction of electrons and photons in this direction. The inverse ratio of the real part of the dielectric function and the reflection spectrum shows that where the real part of the dielectric function is negative, the reflection spectrum has the highest value for Y2C, Y3C2, and Y4C3 compounds. These peaks approach zero in the photon energy range of 6-7 eV.

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