Theoretical modeling of singlet fission

D Casanova - Chemical reviews, 2018 - ACS Publications
Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

Singlet fission: progress and prospects in solar cells

J **a, SN Sanders, W Cheng, JZ Low, J Liu… - Advanced …, 2017 - Wiley Online Library
The third generation of photovoltaic technology aims to reduce the fabrication cost and
improve the power conversion efficiency (PCE) of solar cells. Singlet fission (SF), an efficient …

Singlet fission in a covalently linked cofacial alkynyltetracene dimer

NV Korovina, S Das, Z Nett, X Feng, J Joy… - Journal of the …, 2016 - ACS Publications
Singlet fission is a process in which a singlet exciton converts into two triplet excitons. To
investigate this phenomenon, we synthesized two covalently linked 5-ethynyl-tetracene (ET) …

Singlet fission via an excimer-like intermediate in 3, 6-bis (thiophen-2-yl) diketopyrrolopyrrole derivatives

CM Mauck, PE Hartnett, EA Margulies… - Journal of the …, 2016 - ACS Publications
Singlet fission (SF) in polycrystalline thin films of four 3, 6-bis (thiophen-2-yl)
diketopyrrolopyrrole (TDPP) chromophores with methyl (Me), n-hexyl (C6), triethylene glycol …

A direct mechanism of ultrafast intramolecular singlet fission in pentacene dimers

EG Fuemmeler, SN Sanders, AB Pun… - ACS central …, 2016 - ACS Publications
Interest in materials that undergo singlet fission (SF) has been catalyzed by the potential to
exceed the Shockley–Queisser limit of solar power conversion efficiency. In conventional …

Tuning singlet fission in π-bridge-π chromophores

E Kumarasamy, SN Sanders… - Journal of the …, 2017 - ACS Publications
We have designed a series of pentacene dimers separated by homoconjugated or
nonconjugated bridges that exhibit fast and efficient intramolecular singlet exciton fission …

Intramolecular singlet fission in oligoacene heterodimers

SN Sanders, E Kumarasamy, AB Pun… - Angewandte …, 2016 - Wiley Online Library
We investigate singlet fission (SF) in heterodimers comprising a pentacene unit covalently
bonded to another acene as we systematically vary the singlet and triplet pair energies. We …

Inverse design of tetracene polymorphs with enhanced singlet fission performance by property-based genetic algorithm optimization

R Tom, S Gao, Y Yang, K Zhao, I Bier… - Chemistry of …, 2023 - ACS Publications
The efficiency of solar cells may be improved by using singlet fission (SF), in which one
singlet exciton splits into two triplet excitons. SF occurs in molecular crystals. A molecule …

Exciton correlations in intramolecular singlet fission

SN Sanders, E Kumarasamy, AB Pun… - Journal of the …, 2016 - ACS Publications
We have synthesized a series of asymmetric pentacene–tetracene heterodimers with a
variable-length conjugated bridge that undergo fast and efficient intramolecular singlet …

Unraveling Triplet Formation Mechanisms in Acenothiophene Chromophores

G He, KR Parenti, PJ Budden, J Niklas… - Journal of the …, 2023 - ACS Publications
The evolution of molecular platforms for singlet fission (SF) chromophores has fueled the
quest for new compounds capable of generating triplets quantitatively at fast time scales. As …