(599c) Computational Design of Hybrid Organic/Inorganic Molecular Systems for Electronic Applications

We present a strategy for developing novel materials based on a combination of computational approaches. We describe the example of a series of acene and rubrene functionalized organic/inorganic hybrid molecular systems, which are of interest because of their semiconductor properties. We begin with the conception of a novel molecular structure, for which we then determine the structural stability and electronic properties by ab initio density functional theory calculations. From a series of possible building blocks we select those designs that exhibit the most promising electronic properties and study their assembly and packing behavior using Monte Carlo and molecular dynamics simulations. We identify possible crystal structures. We then re-calculate the electronic properties of these bulk structures, as well as their mechanical and thermal properties, in order to determine the most promising materials combinations and molecular designs for a specific application.