Crystal and phonon structure of ZnSiP2, a II-IV-V2 semiconducting compound

Using single-crystal X-ray diffraction and Raman spectroscopy, the characterization of a member of the II-IV-V2 family of semiconducting compounds, ZnSiP2, is presented in this work. The diffraction experiment showed that ZnSiP2 crystallizes in a chalcopyrite-type of structure (space group: I4¯2d) with unit cell parameters a = 5.407(9) Å and c = 10.454(2) Å. The structure is based on a cubic close-packed arrangement of phosphorus atoms with the two cations in an orderly way occupying one-half of the tetrahedral sites. In this structure, two Zn and two Si are bonded to each phosphorus atom and four phosphorus atoms are bonded to each cation. The results obtained are consistent with previous reports. Raman spectroscopy, Group Theory, and a modified correlation method allowed the assignment of the characteristics of the thirteen first-order Raman active optical vibrational modes observed for this material.