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Due to increased energy demand, one of the great current global problems is to promote the generation of energy to supply the industrial sector, the higher energy consumer. Each year it needs more and more energy to increase production and maintain the current supplies. However, in the current social conjuncture, humankind faces a dilemma: how to continue development, minimizing damage to the environment? This fact takes greater proportions when you consider that the traditional sources of energy resources, such as minerals, organic compounds and water resources are limited and exhaustible. In this sense, science seeks the development and improvement of alternative means of power generation, we can emphasize mainly the use of solar energy based on photovoltaic effect conversion of sunlight into electrical energy which is characterized by being a clean and sustainable energy source1. In recent decades, studies related to the construction of organic solar cells (OSCs) have gained prominence, because they combine very important features for the productive sector: the low environmental impact and the potential of cost-effectiveness that can lead to the development and overcoming model inorganic cells. The photon absorption mechanism in organic compounds leads to the formation of the exciton, a bonded pair of electron-hole that is electrically neutral, due to the strong electron-lattice interaction. Due to this reason, the optical absorption in organic materials does not lead directly to free electrons and holes carries to generate electric current, first the exciton must be dissociated, which is why the charge transport mechanism in heterojunction donor-acceptor polymer (D-A) 2. Studies to investigate the exciton dissociation modes are crucial to describe the principles of operation of OSCs. In this work, using an ideal organic system of isolated molecules (model dimer), computational methods of molecular dynamics and DFT were applied on it, being possible to characterize the molecular structures, energy band gaps, and charge separation states. Furthermore, understanding the excitonic character by analyzing the electric dipole properties is crucial to establish new ways to study the exciton dissociation3-6. Such characteristics can serve as a guidance for further studies aimed at increasing the energy conversion efficiency of the photovoltaic effect applied on OSCs.

Modeling Polymer/Fullerene Heterojunctions: a Case Study for the Interfaces PTPD3T/ PCBM and PBTI3T/PCBM