In soft molecular semiconductors, the presence of nanoscale disorder has a significant but unpredictable effect on macroscopic optoelectronic properties. The ability to quantify this effect is fundamental to advancing the development of emerging technologies such as quantum dot based electronics, organic light-emitting diodes (OLEDs), and organic photovoltaic devices (OPVs). Unraveling the complex interplay between nanoscale molecular morphology and excited state electronic dynamics presents a significant scientific challenge. In experimental approaches are limited in their ability to control and monitor nanoscale morphology. In ab initio theoretical approaches the presence of nanoscale disorder presents length and time scales that are beyond the capability of modern electronic structure methods. My research aims to bridge the gap between ab initio theory and experiment with the development of novel computational approaches for simulating nanoscale charge and energy transport. <br/> <br/>We develop coarse-grained models of quantum dynamics that include the important effects of correlated and fluctuating nanoscale disorder. By systematically varying the microscopic details of this correlated disorder we can begin to uncover the complex interplay between molecular morphology and optoelectronic material properties. The use of efficient, coarse-grained models allows us to investigate charge and energy transport from the perspective of statistical mechanics. This unique perspective is essential to understanding the results of many experiments carried out on soft molecular semiconductors. In this poster, I highlight our general theoretical approach and demonstrate how it can be used to uncover new physical insight into the phenomena of exciton delocalization and interfacial charge transfer dynamics.<br/>

Simulating nanoscale energy and charge transport in soft molecular semiconductors

255th National Meeting (2018)

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