Magnus' green salt revisited: Impact of platinum-platinum interactions on electronic structure and carrier mobilities

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.