Designing functional conjugated polymer interfaces with molecular simulations for advanced electronic materials

Conjugated polymers (CP) have been actively used for advanced electronic materials, including thermoelectrics, photocatalysts, organic light emitting diodes, and many more. Interfaces of CPs in contact with other molecules often plays pivotal role in their performance, but understanding the complex correlations between the structure/morphology and electronic properties have been limited. In this talk, I'll present our ongoing efforts to understand the CP interfaces at molecular level, using advanced molecular dynamics simulations. Two representative examples will be introduced - a CP-carbon nanotube (CNT) interface for thermoelectric application, and a CP-water interface for photocatalytic application. In the first example, we identifies the conformational flexibility of the CP can balance the CP-CNT contact for efficient electron transfer along with bridging separate CNT islands with armorphous CP domain. In the second example, we identify how the charge delocalization in CP can promote internal hydration of photocatalytic CP nanoparticles, enhancing their hydrogen evolution reactivity. In both cases, interfaces of CP and other molecules plays dominant role in their performance, providing a novel route to design of functional conducting polymer materials with insights from advanced simulation techniques.