Endohedral fullerene as acceptor: A DFT study on charge trans- fer states of Sc3N@C80-porphyrin complex

ORAL

Abstract

C\textbf{60} fullerene and its derivatives are the most popular acceptors which are used in molecular/polymeric complexes used in organic photovoltaics. Endohedral fullerenes are shown to produce long lived charge separated states. The Sc\textbf{3}N@C\textbf{80}, the third most abundant fullerene after C\textbf{60 }and C\textbf{70}, has a larger cage with a radius of 4.1 Ang. We have carried out a DFT study on the electronic structure of ground and charge transfer states of a model Sc\textbf{3}N@C\textbf{80}-Zn tetraphenyl porphyrin cofacial complex. The C\textbf{80 }cage used in our calculations has icosahedral symmetry. We find that the lowest charge transfer state with a hole on the porphyrin and an electron on the Sc\textbf{3}N@C\textbf{80 }is at 2.1 eV above the ground state. The calculations show that dif- ferent orientations of the Sc\textbf{3}N unit to the porphyrin plane do not significantly alter the electronic structure. The electronic structure of the complex and its components along with the exciton binding energies will be presented.

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Authors

  • Fatemeh Amerikheirabadi

    The university of Texas at El Paso

  • Samantha Lacombe

    Tarleton State University, Lee College, Highland Park High School, University of Pittsburgh, Wards and Seargent Welch, Davidson College, University of Texas at Arlington, University of Texas At Arlington, Instituto de Fisica, Universidade de Sao Paulo, Texas A\&M University, none, University of Central Arkansas, Department of Physics, Lamar University, Stuyvesant HS, UTEP, University of North Texas, University of Houston Clear Lake, The University of Texas at Dallas, Abilene Christian University, Albert Einstein Institute, Syracuse University, Albert Einstein Institute, Baylor University Department of Physics, NASA Ames Research Center, University of Central Arkansas, University of North Dakota, University of Kentucky, United States Naval Academy, University of Dallas, Advisor, Mentor, Texas A\&M University - Commerce, The university of Texas at El Paso, University of Texas Arlington

  • Samantha Lacombe

    Tarleton State University, Lee College, Highland Park High School, University of Pittsburgh, Wards and Seargent Welch, Davidson College, University of Texas at Arlington, University of Texas At Arlington, Instituto de Fisica, Universidade de Sao Paulo, Texas A\&M University, none, University of Central Arkansas, Department of Physics, Lamar University, Stuyvesant HS, UTEP, University of North Texas, University of Houston Clear Lake, The University of Texas at Dallas, Abilene Christian University, Albert Einstein Institute, Syracuse University, Albert Einstein Institute, Baylor University Department of Physics, NASA Ames Research Center, University of Central Arkansas, University of North Dakota, University of Kentucky, United States Naval Academy, University of Dallas, Advisor, Mentor, Texas A\&M University - Commerce, The university of Texas at El Paso, University of Texas Arlington

  • Samantha Lacombe

    Tarleton State University, Lee College, Highland Park High School, University of Pittsburgh, Wards and Seargent Welch, Davidson College, University of Texas at Arlington, University of Texas At Arlington, Instituto de Fisica, Universidade de Sao Paulo, Texas A\&M University, none, University of Central Arkansas, Department of Physics, Lamar University, Stuyvesant HS, UTEP, University of North Texas, University of Houston Clear Lake, The University of Texas at Dallas, Abilene Christian University, Albert Einstein Institute, Syracuse University, Albert Einstein Institute, Baylor University Department of Physics, NASA Ames Research Center, University of Central Arkansas, University of North Dakota, University of Kentucky, United States Naval Academy, University of Dallas, Advisor, Mentor, Texas A\&M University - Commerce, The university of Texas at El Paso, University of Texas Arlington