Optoelectronic properties of the new quaternary chalcogenides Zn2CuInTe4 and Cd2CuInTe4: Ab-initio study

Abstract

In order to exploit the fundamental properties of the new tellurides quaternary diamond-like structure Zn2CuInTe4 and Cd2CuInTe4, first principles investigation in the framework of the Full-Potential LAPW scheme have been carried out for that purpose. We used the Wu and Cohen generalized gradient approximation (GGA-WC) to calculate the optimized structure that corresponds to the global minima of the energy. Enthalpy of formation shows that the most stable structures are the relaxed ones. The EV-GGA and the TB-mBJ approximations were also used for electronic and optical properties. The equilibrium electronic parameters found are in good agreement with the previous results. The real and thecient, the opt imaginary parts of the dielectric function, the refractive index, the extinction coeffiical conductivity, the absorption coefficient, the loss function and the reflectivity are reviewed in the large spectral range of photon energy. The present study demonstrates a variety of novel electronic and optical properties, which make these compounds highly promising for optoelectronic materials.