Full potential calculation of structural, electronic and optical properties of CdSiP 2 and CdGeP 2

Abstract

We have studied structural, electronic and optical properties of some A II B IV C 2 V ternary semiconductors, precisely CdSiP 2 and CdGeP 2 with chalcopyrite structure which are investigated using the full potential linearized augmented plane wave (FPLAPW) method. For treating the correlation term, we have choosen the local density approximation (LDA). The total-energy approach is used to determine the c/ a ratio and the equilibrium volume. On the one hand, we have analyzed electronic properties such as band structures, electronic charge densities and density of states. On the other hand, optical properties are also derived.