Ab-initio study of the optical properties of 2D Yn+1Cn (n = 1, 2, and 3) MXenes and bulk of YC

Abstract

Calculations are accomplished in the framework of density functional theory and pseudopotential method with local density approximation (LDA) and QUANTUM-ESPRESSO/PWSCF computational code. Large negative values of ε1ω represent that materials exhibit Drude-like behavior while at higher energies, interband transitions occur. According to the results of the imaginary part of the dielectric functionε2ω, it can be stated that the absorption starts from small energies, which indicates that the bulk of YC and Yn+1Cn (n = 1, 2, and 3) monolayers have no energy bandgap and show a metallic nature. The sharp plasmonic energy peak for the YC structure in the x-direction can be seen at 18.61 eV; also the values of sharp plasmonic energy peaks for the Y2C, Y3C2, and Y4C3 in the x-direction are 13.40 eV, 11.98 eV, and 10.14 eV respectively. The results of the reflection spectrum show that the bulk of YC and 2D Yn+1Cn (n = 1, 2, and 3) MXenes have large values due to the presence of free electrons and plasma fluctuations, and confirm the metallic nature of the mentioned compounds. For the bulk of YC, the refractive index prominent peaks approach zero within the photon energy range of 13 eV up to 16 eV, while the corresponding range for the 2D Yn+1Cn MXenes is narrower and equal to 6 eV up to 7 eV. Also, the absorption spectrum in the bulk structure of YC and Yn+1Cn MXenes starts from zero photon energy which verifies the metallic behavior of the studied structures.