Themed collection Editor’s Choice: Malika Jeffries-EL

We review how high throughput virtual screening can been used to navigate the landscape of materials for organic electronics.

This review presents the multi-faceted applications of oligoynes in molecular electronics and optoelectronics, as well as recent insights for the design and properties of sp-hybridised carbon wires.

In this review article we cover the progress towards slot-die coated organic light emitting diodes (OLEDs). We showcase how emitting layers, charge transport layers, and electrodes can be slot-die coated to deliver practical OLED devices.

In this article, we review the advancement of metal organic frameworks in terms of their adsorption capacity, selectivity and regenerability for the adsorption-based separation of fluorocompounds.

A membrane-targeting photosensitizer TBMPEI with AIE properties was synthesized via a new acceptor, and it was utilized as a necroptosis inducer during imaging-guided photodynamic therapy.

We demonstrate that cancellation in multi-reference effect outweighs accumulation in evaluating chemical properties. We combine transfer learning and uncertainty quantification for accelerated data acquisition with chemical accuracy.

Porphyrin-based donor–acceptor COFs are effective heterogeneous photocatalysts for photoinduced electron transfer-reversible addition–fragmentation chain transfer (PET-RAFT), including for aqueous polymerizations and under red-light excitation.

A physically-inspired machine learning model for orbital energies is developed that can be augmented with delta learning to obtain photoemission spectra, ionization potentials, and electron affinities with experimental accuracy.

We developed models to predict the photoactivity of organic molecules for photocatalytic hydrogen evolution by integrating experiment, computation, and machine learning. This marks a step toward the data-driven discovery of molecular photocatalysts.

Using a cluster-based training scheme and a physical baseline, data efficient machine-learning models for crystal structure prediction are developed, enabling accurate structural relaxations of molecular crystals with unprecedented efficiency.

Ultrathin porous films held together by non-covalent van der Waals interactions was obtained by a top-down approach, which is then utilized as channel material in a two-dimensional planar field-effect transistor device through easy stamp transfer.

Machine learning using one class classification on a database of existing co-crystals enables the identification of co-formers which are likely to form stable co-crystals, resulting in the synthesis of two co-crystals of polyaromatic hydrocarbons.

A new pure fluorescent blue HLCT-emitter was designed and synthesized. Highly efficient non-doped blue OLEDs with low efficiency roll-off were achieved.

The cause of a large shift in open-circuit voltage induced by a minor difference in end-alkyl groups of p-type small molecules is examined via X-ray diffraction and computation, revealing a critical impact of molecular packing.

Triphenylmethyl organic radicals functionalized with terminal alkyne groups open new avenues for their implementation as multifunctional surfaces.

We examine and analyse the core concepts in molecular design for hot-exciton-based TADF molecules using DFT methods. We demonstrated the structure-property relationships and suggested a design strategy for producing multiple hot-exciton channels to improve RISC efficiency.

In an effort to design deep-blue light emitting materials for use in OLEDs, the optical and electronic properties of a series of tetraarylbenzobis[1,2-d:4,5-d′]oxazole (BBO) cruciforms were evaluated using density functional theory (DFT) and time-dependent DFT (TD-DFT).

Theoretical calculations show that new boron-based acceptors with nitrogen substitution lead to enhanced electron mobility, and improved light-absorption and interfacial properties which are helpful for performances of organic solar cells.

Aggregation induced emission based delayed fluorescence from assembly of gold clusters for sensing of pyrophosphate.

In an efficient hyperfluorescent ternary blend, most of the singlet excitons from the TADF sensitizers will efficiently transfer to the emitters while the triplet excitons will first undergo a reverse intersystem crossing transition.

Designing luminescent organic materials exhibiting narrowband emission is crucial for achieving high resolution and energy efficient organic light emitting diodes (OLEDs), but remains a significant challenge.

In this work, a novel series of phenothiazine and phenoxazine substituted fluorene core-based solution-processable nanotextured HTMs was reported. Of these, the phenoxazine material showed a superior performance in phosphorescent yellow and TADF green OLEDs.

Novel (trialkylsilyl)ethynyl-substituted DNTT derivatives are synthesized, and their crystal structures, transport properties, and the structure–property relationship are elucidated.

A series of acenaphthene derivatives were designed and synthesized by incorporating acenaphthene-imidazole as an electron-transporting moiety and triphenylamine (TPA) as a hole-transporting moieties. All the dyes showed a broad bluish-white to yellowish-orange emission with emission maxima in the range of 520–600 nm.

Organic emitters comprising carbazole and phenanthroimidazole with tunable optical and electronic properties due to the position and number of cyano substituents on the carbazole core are described.

Atomic substitution in sidechains of an organic semiconductor show these solubilizing groups are not simple spectators. Silicon is the most electron withdrawing group 14 element, increasing photostability and offering desirable crystal packing.

We report a series of blue fluorophores based on the dispiro[fluorene-9,6′-indeno[1,2-b]fluorene-12′,9′′-fluorene] (DSF-IF) scaffold.

A total of 27 different 2D truxene-based polymers were theoretically investigated. Our results provide interesting guidelines to design novel 2D materials with applications ranging from sensing to photocatalysis or electronics.

A unique molecular library of functionalized low LUMO BTBT semiconductors was developed and studied in detail to reveal key design principles for electron transport in DAcTTs.

N-type semiconducting polymers have been recently utilized in thermoelectric devices, however they have typically exhibited low electrical conductivities and poor device stability, in contrast to p-type semiconductors, which have been much higher performing.

H-Aggregate formation of photochromic spiropyran derivatives via photoswitchable amphiphilicity.