The Band Structure Analysis of the Hybrid Compound (C4H9NH3)2Gel4

The organic-inorganic hybrid compounds have attracted much attention for their interesting structures and various properties. In present work, we concentrated on the band structures of the hybrid compound (C4H9NH3)2GeI4 and tried to find out the relations between the geometry structure and the properties. The hybrid’s primitive cell was large and including too many atoms, so it was difficult to have a direct and clear analysis on the band structure. The hybrids’ DOS and PDOS were analyzed instead, as it was another effective way to analyze the band structure of the hybrid especially when the band structure was complicated. The model of (C4H9NH3)2GeI4 was set up, and the program based on the first principle had been employed to calculate its band structure. The difference of iodine’s PDOS caused by structure was also discussed.