Final report for the DOE Early Career Award #DE-SC0003912

Jayaraman, Arthi¹ 

[1] Univ. of Delaware, Newark, DE (United States)

关键词: Conducting Polymers;    Molecular Simulations;    Polymer Nanocomposites;   

DOI  :  10.2172/1236166
RP-ID  :  DOE-CU--SC0003912
PID  :  OSTI ID: 1236166
Others  :  Other: 3037351996

学科分类：再生能源与代替技术

美国|英语

来源: SciTech Connect

【 摘 要 】

This DoE supported early career project was aimed at developing computational models, theory and simulation methods that would be then be used to predict assembly and morphology in polymer nanocomposites. In particular, the focus was on composites in active layers of devices, containing conducting polymers that act as electron donors and nanoscale additives that act as electron acceptors. During the course this work, we developed the first of its kind molecular models to represent conducting polymers enabling simulations at the experimentally relevant length and time scales. By comparison with experimentally observed morphologies we validated these models. Furthermore, using these models and molecular dynamics simulations on graphical processing units (GPUs) we predicted the molecular level design features in polymers and additive that lead to morphologies with optimal features for charge carrier behavior in solar cells. Additionally, we also predicted computationally new design rules for better dispersion of additives in polymers that have been confirmed through experiments. Achieving dispersion in polymer nanocomposites is valuable to achieve controlled macroscopic properties of the composite. The results obtained during the course of this DOE funded project enables optimal design of higher efficiency organic electronic and photovoltaic devices and improve every day life with engineering of these higher efficiency devices.