Exploring the electronic, mechanical, anisotropic, and optical properties of ternary silicides TM2Si2Ys (TM = Cu, Ir, Os, Pt, Pd, Rh, Ru) from a first principles investigations

Abstract

AbstractIn recent years, the rare earth metal silicon‐based materials have attracted much attention. In order to accurately comprehend the application of rare earth silicides, we investigated the physical properties of the tetragonal TM2Si2Ys (TM = Cu, Ir, Os, Pt, Pd, Rh, Ru), orthogonal SiY, hexagonal Si2Y, and Si3Y5 compounds. The structural stability, electronic properties, elastic anisotropy, and optical properties of these silicides are investigated using the first‐principles calculations. The enthalpy of formation and phonon dispersions confirm that the binary and ternary silicides display the structural stability. According to the electronic structure, the stability, and mechanical properties of these silicides can be better understood. Ir2Si2Y has the stronger resistance to deformation and higher hardness. The values of v and G/B ratio confirm that Os2Si2Y, Pd2Si2Y, Pt2Si2Y, Ru2Si2Y, Rh2Si2Y, and Si2Y are the ductile materials. The 3D surface constructions and 2D projections of Young's modulus display the elastic anisotropy properties of the ternary silicides. The optical properties indicate that these silicides can be used as UV shielding materials for optical devices.