Structural and elastic properties of AIBIIIC2VI semiconductors

The plane wave pseudo-potential method within density functional theory has been used to calculate the structural and elastic properties of A(I)B(III)C(2)(VI) semiconductors. The electronic band structure, density of states, lattice constants (a and c), internal parameter (u), tetragonal distortion (eta), energy gap (E-g), and bond lengths of the A-C (d(AC)) and B-C (d(BC)) bonds in A(I)B(III)C(2)(VI) semiconductors have been calculated. The values of elastic constants (C-ij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson's ratio (upsilon), Zener anisotropy factor (A), Debye temperature (Theta(D)) and G/B ratio have also been calculated. The values of all 15 parameters of CuTlS2 and CuTlSe2 compounds, and 8 parameters of 20 compounds of A(I)B(III)C(2)(VI) family, except AgInS2 and AgInSe2, have been calculated for the first time. Reasonably good agreement has been obtained between the calculated, reported and available experimental values.