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Center for Nonlinear Studies |
Charge transfer and transport processes through molecular interfaces are ubiquitous as they play a crucial role in determining functionality of biological systems and in enabling energy conversion applications. In this talk I will focus on our modeling of charge transfer processes between donor and acceptor organic semiconductors materials, where the electrostatic environment stabilizes charge separated states. We demonstrate our ability to provide insight to advance the design of the materials and the success in addressing relevant key challenges. Importantly I will introduce our fully quantum mechanical treatment of electron transfer rates in experimentally measured organic semi-conductor materials. The limitations of widely implemented alternative treatments that follow the semi-classical Marcus picture of charge transfer are pointed out. If time allows I will also describe our efforts in modeling: Charge transport through molecular scale bridges and their thermoelectric properties, where coupling to biased electrodes affects the bridge.
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Host: Sergei Tretiak (T-1)
Host: Sergei Tretiak T-1