Ground and excited state properties of dye attached fullerenes

POSTER

Abstract

C$_{60}$ fullerene and its derivatives are the most popular acceptors which are used in molecular/polymeric complexes used in organic photovoltaics. We have studies C60 molecule functionalized with two dye molecules: DPP and TBTDT. Using density functional theory and large polarized all electron Gaussian basis, we optimized the structures of the C$_{60}$-DPP and C$_{60}$-TBTDT molecules. The electronic structure of C$_{60}$ changes upon functionalization with the dye molecules. The electron affinity of the functionalized fullerene increases. The optical spectra of the functionalized molecules will be presented. Inspection of molecular orbitals of these systems indicates that the HOMO level is localized on the dye whereas the LUMO is on the C$_{60}$ molecule. We have also calculated several lowest CT excited states where the charge transfer takes place from the HOMO on the dye to the LUMO on the C$_{60}$ molecule.

Authors

  • Amanda Garnica

    University of Texas at El Paso

  • Hanu Arava

    University of Houston, University of Texas at Brownsville, None, Univ of Texas, San Antonio, University of Texas at El Paso, Univ of Arizona, Department of Physics and Astronomy and Center for Gravitational Wave Astronomy, University of Texas at Brownsville, Laboratoire des Mat\'eriaux Avanc\'es, Universit\'e Claude Bernard Lyon 1, UTEP, University of Texas, Austin, University of Texas at Austin, Institute for Astronomy, Russian Academy of Sciences, University of Texas at Arlington, The University of Texas at Arlington, MIT, U. Mass. Dartmouth, Texas A{\&}M University, Texas Christian University, Laboratoire des Mat\'erieux Avanc\'es B\^atiment Virgo, Ion Beam Materials Laboratory, Los Alamos National Laboratory, Texas A\&M University, Accelerator Research Laboratory, University of Florida, The Ohio State University, Yale University, University of Guelph, Canada, Armagh Observatory, NASA-Ames, NASA-Goddard, Texas A\&M University-Commerce, Texas A\&M University, Hanyang University, Texas A\&M Univ, Department of Pharmacy, Mazandaran University of Medical Sciences, Sari, Iran, Physics Department, Texas State University at San Marcos

  • Hanu Arava

    University of Houston, University of Texas at Brownsville, None, Univ of Texas, San Antonio, University of Texas at El Paso, Univ of Arizona, Department of Physics and Astronomy and Center for Gravitational Wave Astronomy, University of Texas at Brownsville, Laboratoire des Mat\'eriaux Avanc\'es, Universit\'e Claude Bernard Lyon 1, UTEP, University of Texas, Austin, University of Texas at Austin, Institute for Astronomy, Russian Academy of Sciences, University of Texas at Arlington, The University of Texas at Arlington, MIT, U. Mass. Dartmouth, Texas A{\&}M University, Texas Christian University, Laboratoire des Mat\'erieux Avanc\'es B\^atiment Virgo, Ion Beam Materials Laboratory, Los Alamos National Laboratory, Texas A\&M University, Accelerator Research Laboratory, University of Florida, The Ohio State University, Yale University, University of Guelph, Canada, Armagh Observatory, NASA-Ames, NASA-Goddard, Texas A\&M University-Commerce, Texas A\&M University, Hanyang University, Texas A\&M Univ, Department of Pharmacy, Mazandaran University of Medical Sciences, Sari, Iran, Physics Department, Texas State University at San Marcos

  • Hanu Arava

    University of Houston, University of Texas at Brownsville, None, Univ of Texas, San Antonio, University of Texas at El Paso, Univ of Arizona, Department of Physics and Astronomy and Center for Gravitational Wave Astronomy, University of Texas at Brownsville, Laboratoire des Mat\'eriaux Avanc\'es, Universit\'e Claude Bernard Lyon 1, UTEP, University of Texas, Austin, University of Texas at Austin, Institute for Astronomy, Russian Academy of Sciences, University of Texas at Arlington, The University of Texas at Arlington, MIT, U. Mass. Dartmouth, Texas A{\&}M University, Texas Christian University, Laboratoire des Mat\'erieux Avanc\'es B\^atiment Virgo, Ion Beam Materials Laboratory, Los Alamos National Laboratory, Texas A\&M University, Accelerator Research Laboratory, University of Florida, The Ohio State University, Yale University, University of Guelph, Canada, Armagh Observatory, NASA-Ames, NASA-Goddard, Texas A\&M University-Commerce, Texas A\&M University, Hanyang University, Texas A\&M Univ, Department of Pharmacy, Mazandaran University of Medical Sciences, Sari, Iran, Physics Department, Texas State University at San Marcos