Understanding and boosting the performance of organic thermoelectrics by a tailored molecular design guided by experiments and simulations

Organic thermoelectrics (OTEs) could contribute to mitigate the issue of our increasing energy demand because they can harvest electrical energy from heat waste by using non-toxic and abundant organic materials. However, OTEs remain less performing than their inorganic counterparts owing to the trial-and-error approach used in the material design and process. Moreover, due to the lack of well-defined organic materials, specially designed for OTEs, a systematic structure-property relationship is seldom drawn. We propose here a radical new approach where a series of tailor-made conjugated polymers will be synthesized and tested. Targeting the maximization of the TE properties, the choice of polymer will be guided not only by experiments, but also by simulation. The simulated output will be validated experimentally by fabricating and characterizing thin films with controlled morphology. This methodology will permit gaining understanding in the relationship among material-process-morphology-TE performance.

Keywords:Thermoelectric polymers, Molecular alignment, Organic electronics

Disciplines:Quantum chemistry, Polymer processing, Molecular and organic electronics, Synthesis of materials, Materials processing