Electronic, optical and elastic properties of AgCuS

DFT calculation is used to investigate the structural, electronic, optical, and elastic properties of AgCuSe and AgCuS. The calculations are performed using the ATK with generalized gradient approximation (GGA) in combination with Hubbard U correction parameters for both structures. The calculated band gap energies and partial density of state reveal that AgCuS has semiconductor properties unlike this AgCuSe has a metallic nature. The optical properties, real and imaginary parts of dielectric function are obtained for the energy range of 0 to 5 eV. Elastic stiffness coefficients (Cij), bulk modulus (B), shear modulus (G), and Young modulus (E) have been calculated.