Physical properties of Si2Ge and SiGe2 in hexagonal symmetry: First-principles calculations

We predict two novel group 14 element alloys Si2Ge and SiGe2 in P6222 phase in this work through first-principles calculations. The structures, stability, elastic anisotropy, electronic and thermodynamic properties of these two proposed alloys are investigated systematically. The proposed P6222-Si2Ge and P6222-SiGe2 have a hexagonal symmetry structure, and the phonon dispersion spectra and elastic constants indicate that these two alloys are dynamically and mechanically stable at ambient pressure. The elastic anisotropy properties of P6222-Si2Ge and P6222-SiGe2 are examined elaborately by illustrating the surface constructions of Young’s modulus, the contour surfaces of shear modulus, and the directional dependence of Poisson’s ratio; the differences with their corresponding group 14 element allotropes P6222-Si3 and P6222-Ge3 are also discussed and compared. Moreover, the Debye temperature and sound velocities are analyzed to study the thermodynamic properties of the proposed P6222-Si2Ge and P6222-SiGe2.