Halogenation Strategy: Simple Wide Band Gap Nonfullerene Acceptors with the BODIPY-Thiophene-Backboned Polymer Donor for Enhanced Outdoor and Indoor Photovoltaics.

Researchers have been motivated to develop photovoltaic systems that can efficiently convert artificial light into power with the growing use of indoor electrical devices for the Internet of Things. Understanding the impact of molecular design strategies involving morphological optimization through the terminal group of the non-fullerene acceptors (NFAs) is crucial. This is critically important to enhancing the photovoltaic efficiency of organic photovoltaic devices under diverse irradiation conditions.

Combined DFT and QM/MM Modeling on Multifunctional TADF Sensitizers and Hot-Exciton Emitters via Carborane Triads for Blue Hyperfluorescent OLEDs.

The scarcity of novel luminogens significantly impedes the advancement of TADF sensitizers and hot exciton emitters, attracting considerable attention for their potential to enhance energy conversion efficiencies in hyperfluorescent OLEDs. In this study, a systematic investigation is employed to design and develop multifunctional materials based on carborane cores through DFT and TD-DFT methods. In pursuit of this objective, 45 carborane triad-type molecules were systematically designed using four donors and two acceptor units.

Sulfur Oxidation State and Substituents Influenced Multifunctional Organic Luminophores in BTP Core for OLEDs: A Computational Study on RTP, TADF Emitter and Sensitizer.

The exploration of triplet excitons in thermally activated delayed fluorescence (TADF) and room-temperature phosphorescence (RTP) molecules has become a subject of significant attention and interest in recent studies. This study employed density functional theory (DFT) and time-dependent DFT theoretical methods to delve into the intricate relationship between the molecular structure and properties of molecules designed with the oxidation of sulfur atoms (S, SO, and SO) in benzothiazinophenothiazine (BTP) core units. The calculations revealed that as the oxidation state of the sulfur atom increased, the BTP derivatives exhibited elevated ionization potentials (IPs), electron affinities (EAs), and triplet energies (), accompanied by reduced reorganization energies (λ), singlet energies (), and a S-T energy gap (Δ).