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arXiv · 1802.09677

Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

Amrita Pal·Saeid Arabnejad·Koichi Yamashita·Sergei Manzhos
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Abstract

C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initiomethods, those of solid C60, specifically its optical absorption properties, are not. We present a combined Density Functional Theory - Density Functional Tight Binding study of the effect of solid state packing on bandstructure and optical absorption of C60. The valence and conduction band edge energies of solid C60 differ on the order of 0.1 eV from single molecule frontier orbital energies. We show that calculations of optical properties using linear response TD-DFT(B) or the imaginary part of the dielectric constant (dipole approximation) can result in unrealistically large redshift in the presence of intermolecular interactions compared to available experimental data. We show that optical spectra computed from the frequency-dependent real polarizability better reproduce the effect of C60 aggregation on optical absorption and may be more suited to study effects of molecular aggregation.

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Amrita Pal, Saeid Arabnejad, Koichi Yamashita, Sergei Manzhos. 2018-05-05. Influence of the aggregate state on band structure and optical properties of C60 computed with different methods. https://doi.org/10.1063/1.5028329

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