Many-body Green's function study of coumarins for dye-sensitized solar cells

Abstract

We study within the many-body Green's function $GW$ and Bethe-Salpeter formalisms the excitation energies of several coumarin dyes proposed as an efficient alternative to ruthenium complexes for dye-sensitized solar cells. Due to their internal donor-acceptor structure, these chromophores present low-lying excitations showing a strong intramolecular charge-transfer character. We show that combining $GW$ and Bethe-Salpeter calculations leads to charge-transfer excitation energies and oscillator strengths in excellent agreement with reference range-separated functional studies or coupled-cluster calculations. The present results confirm the ability of this family of approaches to describe accurately Frenkel and charge-transfer photo-excitations in both extended and finite size systems without any system-dependent adjustable parameter, paving the way to the study of dye-sensitized semiconducting surfaces.

8 pages, 5 figures

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• Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals
• Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
• Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: a many-body Bethe-Salpeter study
• Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel
• Modelling the photochrome-TiO2 interface with Bethe-Salpeter and TD-DFT methods
• Electronic and Optical Properties of Protonated Triazine Derivatives
• Range separated hybrid density functional study of organic dye sensitizers on anatase TiO${}_2$ nanowires