First-principles approach to the understanding of pi-conjugated organic semiconductors

摘要

We show how ab initio calculations based on density functional theory contribute to the understanding of the electronic and optical properties of organic semiconducting materials,which form the active layers in many opto-electronic applications.As a textbook example,we present the electronic structure and the optical properties of the oligo-phenylenes as evolving from their benzene-constituents.Thereby we discuss the dependence on the molecular length and introduce the modifications in the opto-electronic properties due to intermolecular interactions which are inherently present in the bulk phase.