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A DFT analysis of the ground and excited states electronic structure of Sc3N@Ih-C80 fullerene coupled with metal-free and Zinc-phthalocyanine

Abstract

Endohedral metallofullerenes and phthalocyanine derivatives are recognized as excellent active materials in organic photovoltaics (OPVs). The tri-metallic nitride endohedral C80 fullerenes have greater absorption coefficients in the visible region and electron-accepting ability similar to C60 which can allow for higher efficiencies in OPV devices. In this work, we have investigated the ground and charge transfer excited states of two co-facial donor-acceptor (D–A) molecular conjugates formed by non-covalent coupling of trimetallic nitride endohedral fullerene (Sc3N@Ih-C80) with metal-free (H2Pc) and zinc-phthalocyanine (ZnPc) chromophores using DFT calculations. The charge transfer (CT) excitation energies are calculated using perturbative delta-SCF method that enforces orthogonality between the ground and excited states. The binding energies calculated using PBE and DFT-D3 method indicates that the dispersion effects play an important role in the stabilization of these complexes. The ground state dipole moment of Sc3N@C80-H2Pc dyad is much larger than that of Sc3N@C80-ZnPc, but this is reversed in the excited state where the dipole moment of Sc3N@C80-ZnPc increases significantly. The lowest few excitation energies in gas phase for the two complexes are very close in the range of 1.51 – 2.66 eV for the Sc3N@C80-ZnPc and 1.51 – 2.71 eV for the Sc3N@C80-H2Pc complex. However, low ionization potential and low exciton binding energy make Sc3N@C80-ZnPc dyad a better candidate for OPVs compared to Sc3N@C80-H2Pc dyad.

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Publication details

The article was received on 17 Jun 2018, accepted on 11 Sep 2018 and first published on 14 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP03849J
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    A DFT analysis of the ground and excited states electronic structure of Sc3N@Ih-C80 fullerene coupled with metal-free and Zinc-phthalocyanine

    F. Amerikheirabadi, C. M. Diaz, N. Mohan, R. Zope and T. Baruah, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03849J

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