3. PREDICTING THE MECHANICAL PROPERTIES OF ORGANIC SEMICONDUCTORS
Name: Samuel Evan Root
Grad Year: 2018
Interest in organic electronics stems from the potential to use synthetically tunable conjugated polymers and small molecules to manufacture mechanically compliant electronic devices, using conventional roll-to-roll processing techniques. To realize this potential, it is necessary to design new organic semiconductors and composites that are mechanically robust enough to withstand the strains associated with processing, along with those of portable and outdoor applications. In this work, a multiscale simulation approach is presented for predicting the thermomechanical properties of structurally complex semiconducting polymers from first principles. We show excellent agreement between simulation and experiment for commonly studied materials and demonstrate how this methodology can be extended and applied to novel, candidate materials in order to serve as a high-throughput computational screening tool. The framework developed will enable the rational design of organic semiconductors exhibiting extreme mechanical deformability for applications in flexible and stretchable electronic devices such as organic photovoltaics, field-effect transistors, and light-emitting diodes.
Industry Application Area(s)
Materials | Semiconductor