Theoretical investigations of asymmetric functionalized Y2C-based MXene monolayers

Abstract

In this research work, the structural, electronic, optical characteristics, and the work function of the asymmetric functionalized Y 2 CTT’ (T, T’ = F, Cl, Br) MXene monolayers have been investigated using the density functional approach. Herein, bare Y 2 C MXene monolayer is metallic which is functionalized with two different halide atoms. The upper surface of Y 2 C monolayer is terminated with T halide atom and the lower surface is terminated with T′ halide atom. For the computation of electronic band structure , generalized gradient approximation with PBE functional as well as hybrid functional (HSE06) is employed, which ensures that the Y 2 CClBr, Y 2 CFBr and Y 2 CFCl monolayers are semiconductor with the indirect bandgap of 1.66 eV, 1.81 eV and 1.82 eV. The evaluation of optical properties using the random phase approximation suggests that the Y 2 CTT’ monolayers start absorption in IR region, exhibits a small absorption in the visible part and a significant absorption in ultraviolet part of the electromagnetic spectrum . Hence, Y 2 CTT’ monolayers are the promising candidates in photonic devices specifically ultraviolet detectors , ultraviolet radiation absorbers, etc.