Comparing the optical and thermodynamic properties of 2D YLaX (X= C, N) MXenes to YLaB MBene: Ab-initio study

Abstract

Our investigation focuses on the optical and thermodynamic characteristics of YLaX (X = C, N, and B) compounds. The Quantum-ESPRESSO/PWSCF code, based on density functional theory and pseudopotential approach is used to carry out the calculations. The metallic and Drude-like behavior of the investigated compounds is indicated by significant negative values of ε₁(ω). The compounds YLaC, YLaN, and YLaB exhibit plasmon peaks in the x-direction within the GGA approximation for incoming photon energies of 13.34, 15.57, and 13.52 eV. Notably, YLaN has the greatest plasmon peak in both x and z-directions within GGA and HSE06 approximations. In the ultraviolet region of the electromagnetic spectrum, the incident light has its highest reflectance and absorption coefficient under the HSE approximation. This feature makes the studied monolayers suitable for use in optoelectronic devices. MXenes have a higher absorbance than YLaB MBene, according to the absorption spectrum. The GGA+HSE06 approximation lowers the absorption as compared to GGA and facilitates easier electromagnetic wave propagation in matter. The endothermic nature of YLaC, YLaN, and YLaB monolayers is attributed to the rising trend of entropy as the temperature increases. Because YLaN has a higher Debye temperature, it has the smallest lattice constant and the highest stiffness at infinitesimal temperatures.