An energetics assessment of benzo[a]tetracene and benzo[a]pyrene as triplet–triplet annihilation emitters

Wang, Xiaopeng; Marom, Noa

doi:10.1039/d2me00004k

An energetics assessment of benzo[a]tetracene and benzo[a]pyrene as triplet–triplet annihilation emitters

Journal Article · Wed Apr 13 00:00:00 EDT 2022 · Molecular Systems Design & Engineering

DOI:https://doi.org/10.1039/d2me00004k· OSTI ID:1982250

^[1]; ^[2]

Shandong University, Qingdao (China)
Carnegie Mellon University, Pittsburgh, PA (United States)

Optical upconversion (UC) of low energy photons into high energy photons enables solar cells to harvest photons with energies below the band gap of the absorber, reducing the transmission loss. UC based on triplet–triplet annihilation (TTA) in organic chromophores can upconvert photons from sunlight, albeit with low conversion efficiency. We utilize three energy-based criteria to assess the UC potential of TTA emitters in terms of the quantum yield (QY) and the anti-Stokes shift. The energy loss in the singlet pathway of an emitter encounter complex, where a high energy photon is emitted, determines whether a chromophore may undergo TTA. The energy loss in the triplet pathway, which is the main competing process, impacts the TTA QY. The energy difference between the lowest singlet and triplet excitation states in TTA emitters sets an upper bound for the anti-Stokes shift of TTA-UC. Using the energetic criteria evaluated by time-dependent density functional theory (TDDFT) calculations, we find that benzo[a]tetracene, benzo[a]pyrene, and their derivatives are promising TTA emitters. The energetics assessment and computer simulations could be used to efficiently discover and design more candidate high-performance TTA emitters.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: National Science Foundation (NSF); Natural Science Foundation of Shandong Province; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1982250

Journal Information:: Molecular Systems Design & Engineering, Journal Name: Molecular Systems Design & Engineering Journal Issue: 8 Vol. 7; ISSN 2058-9689; ISSN MSDEBG

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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