Method for Screening New Charge Transfer Organic Ferroelectric Systems

RM 217

The goal of this study is to develop a method to screen for new charge transfer organic ferroelectric systems utilizing user friendly software. Ferroelectric materials have a switchable dipole in the presence of a sufficiently coercive electric field. Traditional ferroelectrics have varied applications such as solid state memory and capacitors. However, they can be toxic and brittle. In recent years, organic ferroelectrics have been an exciting area of research in materials science because they can be more flexible and alleviate the environmental impact of traditional ferroelectric materials. There are several types of ferroelectric materials; this study specifically examines electronic ferroelectrics. The charge transfer (CT) systems are studied as dimers with one molecule acting as an electron donor while the other accepts electron density. To find new organic CT systems with the potential for ferroelectricity, the study began with tetrathiafulvalene chloranil (TTFCAN), a reported electronic ferroelectric. Database searches were performed to find TTFCAN analogs and the CT monomers they pair with. SPARTAN ‘16 was used to quantify the charge transfer of TTFCAN, as well as dimers identified via the database search, using a difference in partial atomic charges between dimer and monomer molecules. There is a tentative linear correlation between the calculated charge transfer using SPARTAN ‘16 and the reported remnant polarization of known organic charge transfer ferroelectric systems. In future work, crystallization and study of the systems which show comparable charge transfer to TTFCAN will be used to confirm the accuracy of predictions using this method