Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials

V Bhat, CP Callaway, C Risko - Chemical Reviews, 2023 - ACS Publications
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

[HTML][HTML] Methods for the analysis, interpretation, and prediction of single-molecule junction conductance behaviour

E Gorenskaia, PJ Low - Chemical Science, 2024 - pubs.rsc.org
This article offers a broad overview of measurement methods in the field of molecular
electronics, with a particular focus on the most common single-molecule junction fabrication …

Leveraging charge-transfer interactions in through-space-coupled pentacene dendritic oligomer for singlet exciton fission

J Kim, HT Teo, Y Hong, YC Liau, D Yim… - Journal of the …, 2023 - ACS Publications
Singlet exciton fission in organic chromophores has received much attention during the past
decade. Inspired by numerous spectroscopic studies in the solid state, there have been …

Controlling Intramolecular Singlet Fission Dynamics via Torsional Modulation of Through-Bond versus Through-Space Couplings

K Majumder, S Mukherjee, NA Panjwani… - Journal of the …, 2023 - ACS Publications
Covalent dimers, particularly pentacenes, are the dominant platform for developing a
mechanistic understanding of intramolecular singlet fission (iSF). Numerous studies have …

Employing Singlet Fission into Boosting the Generation of Singlet Oxygen and Superoxide Radicals for Photooxidation Reactions

T Wang, H Liu, X Wang, L Tang, J Zhou, X Song… - ACS …, 2023 - ACS Publications
Developing highly efficient heavy-metal-free photosensitizers (PSs) for the production of
reactive oxygen species (ROS) is urgent to achieve wide applications of ROS, yet it remains …

Sensitized Singlet Fission in Rigidly Linked Axial and Peripheral Pentacene-Subphthalocyanine Conjugates

H Gotfredsen, D Thiel, PM Greißel, L Chen… - Journal of the …, 2023 - ACS Publications
The goal of harnessing the theoretical potential of singlet fission (SF), a process in which
one singlet excited state is split into two triplet excited states, has become a central …

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 …

Intramolecular singlet fission and triplet exciton harvesting in tetracene oligomers for solar energy conversion

T Wang, H Liu, X Wang, L Tang, J Zhou… - Journal of Materials …, 2023 - pubs.rsc.org
Singlet fission (SF), which can convert one singlet exciton into two triplet excitons, has the
potential to enhance the solar energy conversion efficiency in devices such as photovoltaic …

Radical and quantum interference-enhanced thermoelectric performance of the junctions based on porphyrin dimer molecules

L Huang, J Wang, T Chen, L Xu, F Ning, D Wu… - Applied Physics …, 2024 - pubs.aip.org
Manipulating the π-electron magnetism of single-molecule junctions is an effective means to
improve the electronic and spin-polarized thermoelectric transport properties. Here, using …

Coherent photoexcitation of entangled triplet pair states

J Kim, DC Bain, V Ding, K Majumder, D Windemuller… - Nature Chemistry, 2024 - nature.com
The functional properties of organic semiconductors are defined by the interplay between
optically bright and dark states. Organic devices require rapid conversion between these …