The structural, electronic and optical properties of the chalcopyrite semiconductor ZnSiAs2

Full-potential linearized augmented plane wave plus local orbital method (FPLAPW+lo) calculations were performed for the chalcopyrite semiconductor ZnSiAs2 in order to investigate the structural, electronic and optical properties. It is found that the calculated band gap of 1.152 eV is direct. Furthermore, other experiments and theory also show that this material has a direct band gap. It is noted that there is quite strong hybridization between with 3p states of Si atom and 4p states of As atom, which belongs to the (SiAs2)2− below the Fermi level. Our calculated reflectivity spectra, the imaginary parts of the dielectric function and the energy loss spectra are in good agreement with the experimental results. On the other hand, the contributions of various transitions peaks are analyzed from the imaginary part of the dielectric function. Furthermore, the different optical properties have been investigated.