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Crystal and phonon structure of ZnSiP_2, a II-IV-V_2 semiconducting compound

机译：II-IV-V_2半导体化合物ZnSiP_2的晶体和声子结构

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摘要

Using single-crystal X-ray diffraction and Raman spectroscopy, the characterization of a member of the II-IV-V_2 family of semiconducting compounds, ZnSiP2. is presented in this work. The diffraction experiment showed that ZnSiP_2 crystallizes in a chalcopyrite-type of structure (space group: I42d) with unit cell parameters a = 5.407(9) A and c = 10.454(2) A. 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.
机译：使用单晶X射线衍射和拉曼光谱，表征半导体化合物ZnSiP2的II-IV-V_2族成员。在这项工作中提出。衍射实验表明，ZnSiP_2结晶为黄铜矿型结构（空间群：I42d），晶胞参数为a = 5.407（9）A和c = 10.454（2）A。该结构基于立方密堆积磷原子与两个阳离子有序排列，占据四面体位点的一半。在该结构中，两个Zn和两个Si键合至每个磷原子，并且四个磷原子键合至每个阳离子。获得的结果与以前的报告一致。拉曼光谱法，群论和改进的相关方法允许分配该材料观察到的13个一阶拉曼有源光学振动模式的特征。

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