Organic compounds are materials of great interest in the manufacture of flexible electronic and low cost devices. In this sense, many experimental studies, with different techniques have been carried out aiming to evaluate their opto-electronic properties. However, due to the intrinsic structural disorder of these materials, studies of their properties are still major challenges. In this project we suggest a series of theoretical studies on three main subjects related to opto-electronic properties of organic materials developed in our laboratory: i) color change induced by gamma rays in polymer solutions for dosimetry applications ii) simulation of electron paramagnetic resonance spectra of organic compounds using Spin Hamiltonian parameters obtained from Ab-initio calculations and iii) modeling and simulation of charge transport processes in organic compounds. We believe that theoretical studies related to these topics are of great importance, since besides allowing a better understanding of basic aspects involved, it permits to assess characteristics for obtaining more efficient materials and devices or even suggest ways to reduce the number of experiments to be performed.
News published in Agência FAPESP Newsletter about the scholarship: