• Login
    View Item 
    •   SMARTech Home
    • Georgia Tech Theses and Dissertations
    • Georgia Tech Theses and Dissertations
    • View Item
    •   SMARTech Home
    • Georgia Tech Theses and Dissertations
    • Georgia Tech Theses and Dissertations
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Multi-scale modeling of poly(3-hexylthiophene) and [6,6]-phenyl-c61-butyric acid methyl ester using coarse grained force field derived from DFT based atomistic force field

    Thumbnail
    View/Open
    YOO-THESIS-2015.pdf (1.527Mb)
    Date
    2015-12-02
    Author
    Yoo, Hanjong
    Metadata
    Show full item record
    Abstract
    The power conversion efficiencies for the organic photovoltaic cells containing active layers of electron donors and acceptors are dependent of three morphological properties, namely the domain size of the electron donor phase, the interface-to-volume ratio of the blend and the percolation ratio. In this study, poly(3-hexylthiophene) (P3HT), poly(3-nonylthiophene) (P3NT), poly(3-dodecylthiophene) (P3DT), fullerene (C60) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) blends have been introduced as the active layers to understand the effect of the structural deformation of the active layer components on the morphological properties. The state-of-the-art coarse grained molecular dynamics simulations are employed to investigate the morphological properties of the active layer systems. We have developed Morse potential-based force field parameters to accurately describe potential energy surfaces between C60 and P3HT coarse grained models. Using the coarse-grained model, we can investigate much larger system during longer simulation time than using full atomistic model. We modified the electron donor and acceptor materials and analyzed how the modifications affect the morphological quantities of active layer in both microscopic macroscopic scales with weight ratio of 1:1.
    URI
    http://hdl.handle.net/1853/56226
    Collections
    • Georgia Tech Theses and Dissertations [23877]
    • School of Materials Science and Engineering Theses and Dissertations [986]

    Browse

    All of SMARTechCommunities & CollectionsDatesAuthorsTitlesSubjectsTypesThis CollectionDatesAuthorsTitlesSubjectsTypes

    My SMARTech

    Login

    Statistics

    View Usage StatisticsView Google Analytics Statistics
    facebook instagram twitter youtube
    • My Account
    • Contact us
    • Directory
    • Campus Map
    • Support/Give
    • Library Accessibility
      • About SMARTech
      • SMARTech Terms of Use
    Georgia Tech Library266 4th Street NW, Atlanta, GA 30332
    404.894.4500
    • Emergency Information
    • Legal and Privacy Information
    • Human Trafficking Notice
    • Accessibility
    • Accountability
    • Accreditation
    • Employment
    © 2020 Georgia Institute of Technology