First-Principles Study of Structural, Electronic, Optical, and Thermal Properties of BeSiSb2 and MgSiSb2

Abstract

Structural, electronic, optical, and thermal properties of ternary II–IV–V2 (BeSiSb2 and MgSiSb2) chalcopyrite semiconductors have been calculated using the full-potential linearized augmented plane wave scheme␣in the generalized gradient approximation. The optimized equilibrium structural parameters (a, c, and u) are in good agreement with theoretical results obtained using other methods. The band structure and density of states reveal that BeSiSb2 has an indirect (Γ–Z) bandgap of about 0.61 eV, whereas MgSiSb2 has a direct (Γ–Γ) bandgap of 0.80 eV. The dielectric function, refractive index, and extinction coefficient were calculated to investigate the optical properties, revealing that BeSiSb2 and MgSiSb2 present very weak birefringence. The temperature dependence of the volume, bulk modulus, Debye temperature, and heat capacities (C v and C p) was predicted using the quasiharmonic Debye model at different pressures. Significant differences in properties are observed at high pressure and high temperature. We predict that, at 300 K and 0 GPa, the heat capacity at constant volume C v, heat capacity at constant pressure C P, Debye temperature θ D, and Gruneisen parameter γ will be about 94.91 J/mol K, 98.52 J/mol K, 301.30 K, and 2.11 for BeSiSb2 and about 96.08 J/mol K, 100.47 J/mol K, 261.38 K, and 2.20 for MgSiSb2, respectively.