The impact of platinum and platinum interactions on electronic structure and carrier mobilities is discussed. The need of semiconducting materials that could combine high charge-carrier mobilities and ease of processability has focused the in a class of hybrid organic-inorganic materials. The geometric and electronic structure of the Magnus' green salt was investigated using density functional theory in the framework of a plane-wave/pseudopotential implementation. The DFT electronic band structure allows to identify the nature of the majority charge carrier and to predict the nature of the carrier mobility to interplatinum separation. A larger deviation of the cell length from the experimental value for the crystal is expected because the absence of interchain interactions in single-chain calculations should affect the relatively weaker interplatinum bonds to a greater extent.
ASJC Scopus subject areas
- Materials Science(all)