Ab initio total energy calculations of the optical properties of the CdSnP2 ternary pnictide semiconductor

Abstract

Abstract The optical properties of a ternary CdSnP 2 semiconductor have been studied in the chalcopyrite structure using the full potential augmented plane wave plus local orbital method (FPAPW + lo ). First, we present the main features of the structural and electronic properties of this compound, where the electronic band structure shows that the fundamental energy gap is direct at the centre of the Brillouin zone. The contribution of the different bands were analysed from the total and partial density of states curves. Moreover, our calculated optical properties suggest that there is an anisotropic optical conductivity of this crystal along both principal directions E ⊥ c axis and E ∥ c axis. The different direct interband transitions have been determined from the imaginary part of the dielectric function.