Discipline: Chemistry and Chemical Sciences
Subcategory: Chemistry (not Biochemistry)
Sarah Rodriguez - California State University San Bernardino
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. 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. ConQuest was used to search through crystallographic databases based on structure, beginning with the two molecules that compose TTFCAN. Results of the search were filtered by crystallographic space group and study temperature. 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 confirm the accuracy of predictions using this method. CREST at California State University San Bernardino is funded by NSF HRD 1345163.Not Submitted
Funder Acknowledgement(s): CREST at California State University San Bernardino is funded by NSF HRD 1345163.
Faculty Advisor: Dr. Kimberley Cousins, firstname.lastname@example.org
Role: In this research I ran calculations using SPARTAN '16 and analyzed the results. Because I do database mining, the results lead me down the next path of possible CT analogs.