Organic Thermoelectric materials (OTE) show potential as a material for the production of green energy, through conversion of heat to electricity. Among OTE materials, polythiophenes are excellent candidates, although their structure-property relationships are to date poorly understood.
Figuring out the structure-property relationships are particularly challenging for organic semiconducting polymers because of their often complex semicrystalline structures and the big level of uncertainty regarding the detailed structure and composition of the polymers. In this study we present a modelling study of the morphological properties of polythiophenes. We present a computational protocol, using molecular dynamics (MD) with GAFF2 forcefields, able to generate the complex semicrystalline structures of these polymers and explain how different simulation parameters/conditions impact the results.
Science stands on three legs: hypothesis, experiment, and simulation. This holds true for researching extreme ultraviolet (EUV) exposure of photoresist. Hypothesis: For resist exposure as patterns get smaller and closer together, approaching molecular units in width and resist-height, the molecular dynamics will limit the working resolution of the resist due to the formation of printing defects. Without taking proper consideration of these dynamics, the single-patterning lithography roadmap may end prematurely. Experimentally we are developing methods for sub-picosecond tracking of photoionization-induced processes. Using ultrashort pulses of light to excite and probe new materials with techniques that show the interactive dynamics of electronic and nuclear motion at the very limits of light-speed. This certainly holds true for exposing photoresists with EUV where ultrafast photoreactions induce chemical change via multiple pathways such as high-energy ionization fragmentation, recombination, and multispecies combination that ideally end in low-energy electron transfer reactions, analogous to lower energy photoreaction (but with a charge). In the nonideal case, these reaction processes lead to incompatible byproducts of the radiolysis that lead to types of stochastic defects. To do ultrafast studies we must build a foundation of knowledge using atomistic simulation to interpret transient molecular dynamic processes. Before we can do this, we need to learn how to simulate various spectral modalities to provide a starting point. In this work, we examine X-ray Photoelectron Spectroscopy of a model resist and use atomistic simulation to interpret the reactant-product composition of the spectral samples.
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