Molecular Dynamics Study of Phthalocyanine and Sulfonated-Phthalocyanine and C60 Interface

POSTER

Abstract

Organic photovolatics (OPV) hold promise as cheap large-area technology for power generation.~The fundamental mechanism of power conversion in~OPV is dominated by interfacial processes such as~charge transfer and charge separation.~The energetics and dynamics of these processes depend on the morphology of the donor and acceptor (DA) interfaces.~In experiments, these DA complexes are usually deposited on metal surfaces using spin coating or similar technique.~To understand the morphology of interface and growth of the OPV on surface,~we use molecular dynamics~simulations with various layers of phthalocyanine and sulfonated phthalocyanine molecules on a Ag(111) surface. We examine the~effect of sulfonation on the morphology of thin films. By introducing the acceptor molecules such as C60 in~various~concentrations we examine the variation in the morphology of OPV films with the different forms~of phthalocyanine surfaces. We then select a few configurations of the DA complexes from the molecular~dynamics trajectories and~determine the charge transfer energies and the transport gap at the quantum mechanical~level. Finally, by~averaging over the configuration we obtain insights into the charge transfer energetics~and the energy level alignments at the organic DA interface.

Authors

  • Carlos Diaz

    UTEP

  • 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