Pi-Conjugated Phosphole Derivatives: Promising Building Blocks for ?-Conjugated Organic Materials

Abstract

Pi-Conjugated organophosphorus derivatives have recently emerged as valuable building blocks for the tailoring of functional molecular materials. In order to guide the synthesis of novels materials with low band gaps, theoretical study on the geometries and electronic properties of new conjugated compounds based on low coordinate heterophosphole compounds were carried out. The theoretical ground-state geometries and the electronic structures of the studied molecules were obtained using the density functional theory (DFT) method at B3LYP level with 6-31G(d) basis set. The effects of the phosphorus and different heteroatom elements on the geometries and electronic properties of these materials were discussed. The results from this study show that conjugated molecules containing phosphorus atom gives better electronic properties compared to their organic counterparts that had been used in optoelectronic devices. Hence these compounds could be a good promising building blocks candidate for opto-electronic applications.

Keywords: Conjugated Compounds, Electronic Properties, Density Functional Theory, Opto-Electronic Device