The absorption of a photon usually creates a singlet exciton (S1) in molecular systems, but
in some cases S1 may split into two triplets (2× T1) in a process called singlet fission. Singlet …

Singlet fission, the conversion of a singlet exciton (S1) to two triplets (2× T1), may increase
the solar energy conversion efficiency beyond the Shockley-Queisser limit. This process is …

Narrow HOMO–LUMO gaps and high charge‐carrier mobilities make larger acenes
potentially high‐efficient materials for organic electronic applications. The performance of …

Recent experiments in several singlet-fission materials have found that the triplet–triplet
biexciton either is the primary product of photoexcitation or has a much longer lifetime than …

Plane-wave density functional theory has been used to study oxygen adsorption on
graphene, graphite, and (12, 0) zigzag single-walled carbon nanotubes with and without …

The large energy gap between the two triplet excited-states in acenes has a huge impact on
their optical and electronic properties. Accurate calculation and full use of this gap have …

In this paper, optical and electronic properties of diamond-shaped graphene quantum dots
(DQDs) have been studied by employing large-scale electron-correlated calculations. The …

Acene is a type of important organic semiconductor which has promising applications in
various optoelectronic devices. The fission of a singlet to triplet in it has been expected to …

The state-of-the art density functional theory (DFT) is used to clearly resolve the two parallel
cyclopentadienyl rings of ferrocene, which are either staggered (D 5d symmetry) or eclipsed …

Abstract Geringe HOMO‐LUMO‐Abstände und eine hohe Ladungsträgermobilität
prädestinieren die höheren Acene für Anwendungen im Bereich der Organoelektronik. Die …