Modelling a few Pie conjugated organic molecules and materials for optical and photovoltaic applications

Abstract

The research field of optoelectronics and photovoltaics deals with the interaction of newlinelight (i.e., electromagnetic radiation) with matter (i.e., atoms, molecules and materials). newlineLight-matter interaction creates an electronically excited-state forming a bound newlineelectron-hole pair known as an exciton. Energetics and nature of these excitons are of newlinegreat utility for various photonic and photovoltaic applications. In photovoltaics, the newlinechallenge is to dissociate these excitons into quasi- electrons and holes that are then newlinecollected in the respective electrode to generate electricity. On the other hand, efficient newlineradiative recombination of these quasi-particles is the key to design high-performance newlineemitters for lighting applications (such as phosphorescence and fluorescence materials). newlineMost of today s efficient inorganic materials available for optoelectronic and photovoltaic newlinedevice applications are costly, toxic, have very low natural abundance and also newlineconsume a lot of energy for their large-scale production. In this regard, the quest for newlineorganic molecules and materials is very high nowadays mainly due to their high abundance, newlinelow-cost, ease in processing, and most importantly their energetic and structural newlinetunability. In fact, several p-conjugated organic small molecules were reported as the newlinepotential candidate materials for the active layer of these devices. However, several newlinechallenges (such as lesser device efficiency and durability) need to be overcome for further newlineimproving device performance. Efficiency is primarily governed by the electronic newlinenature of the active layer components (here organic molecules or materials). Therefore, newlinesome of the deficiencies are expected to be mitigated through a molecular-level exploration newlineand understanding of the electronic structures of such organic materials. To this newlineend, in-silico theory and computations play a significant role in developing advanced newlineelectronic materials. This not only necessitates coming up with smart ideas and viable newlinemolecular-scale design strategies, but also