Structural, Electronic, Optical, Elastic Properties of Chiral Semiconductor Ag3AuTe2 from First-Principles Calculations

In this work, the structural characteristics, electronic, elastic, optical properties of chiral semiconductor Ag3AuTe2 under pressure were calculated using the first-principle calculation method. The computed structural parameters have good agreement with experimental data. For the first time, the obtained elastic constants reveal the chiral semiconductor Ag3AuTe2 is mechanically stable between 0 and 12 GPa. The mechanical parameters such as the bulk modulus, shear modulus, Young’s modulus, and elastic anisotropy as a function of pressure are calculated from the obtained elastic constants. All these polycrystalline elastic moduli exhibit a monotonic feature as a function of pressure. The Poisson’s ratio, and Pugh’s criterion indicate that the chiral semiconductor Ag3AuTe2 is ductile against pressure. In optical properties, frequency dependent parameters such as real and imaginary parts of dielectric function, refractive index, reflectivity, absorption coefficient and extinction coefficient are calculated and analyzed under pressure.