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Issue 17, 2018
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Benchmarking triplet–triplet annihilation photon upconversion schemes

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Photon upconversion facilitated by triplet–triplet annihilation in molecular systems is a promising path toward utilization of sub bandgap photons in photovoltaic devices. Prior to the challenging synthesis of new molecules, quantum chemical computations can aid the design process and provide suggestions for new and optimal systems. Here, we benchmark time-dependent density functional methods by their ability to describe relevant photophysical quantities of a range of different types of sensitizer/annihilator pairs to provide guidelines for future computational studies of potential new pairs. Using meta-GGA, hybrid, and range-separated hybrid functionals, we find that the hybrid functionals B3LYP and PBE0 (incorporating low to medium fractions of exact exchange of 20% and 25%, respectively) describe singlet absorptions the best, while triplet energetics are best described by the meta-GGA functionals M06-L and M11-L (incorporating no exact exchange), respectively. Furthermore, we find that the Tamm–Dancoff approximation of time-dependent density functional theory in general does not improve the description of neither singlet nor triplet energies of sensitizer/annihilator pairs.

Graphical abstract: Benchmarking triplet–triplet annihilation photon upconversion schemes

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The article was received on 26 Jan 2018, accepted on 06 Apr 2018 and first published on 06 Apr 2018

Article type: Paper
DOI: 10.1039/C8CP00588E
Citation: Phys. Chem. Chem. Phys., 2018,20, 12182-12192

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    Benchmarking triplet–triplet annihilation photon upconversion schemes

    A. S. Gertsen, M. Koerstz and K. V. Mikkelsen, Phys. Chem. Chem. Phys., 2018, 20, 12182
    DOI: 10.1039/C8CP00588E

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