Phosphorescent organometallic compounds based on heavy transition metal complexes (TMCs) are an appealing research topic of enormous current interest. Amongst all different fields in which they found valuable application, development of emitting materials based on TMCs have become crucial for electroluminescent devices such as phosphorescent organic light-emitting diodes (PhOLEDs) and light-emitting electrochemical cells (LEECs). This interest is driven by the fact that luminescent TMCs with long-lived excited state lifetimes are able to efficiently harvest both singlet and triplet electro-generated excitons, thus opening the possibility to achieve theoretically 100% internal quantum efficiency in such devices. In the recent past, various classes of compounds have been reported, possessing a beautiful structural variety that allowed to nicely obtain efficient photo- and electroluminescence with high colour purity in the red, green and blue (RGB) portions of the visible spectrum. In addition, achievement of efficient emission beyond such range towards ultraviolet (UV) and near infrared (NIR) regions was also challenged. By employing TMCs as triplet emitters in OLEDs, remarkably high device performances were demonstrated, with square planar platinum(II) complexes bearing π-conjugated chromophoric ligands playing a key role in such respect. In this contribution, the most recent and promising trends in the field of phosphorescent platinum complexes will be reviewed and discussed. In particular, the importance of proper molecular design that underpins the successful achievement of improved photophysical features and enhanced device performances will be highlighted. Special emphasis will be devoted to those recent systems that have been employed as triplet emitters in efficient PhOLEDs.

https://www.beilstein-journals.org/bjoc/content/pdf/1860-5397-14-124.pdf

Recent advances in phosphorescent platinum complexes for organic light-emitting diodes.

Navigating chemical space for organic photovoltaics (OPVs) is in high demand for further increasing the device efficiency, which can be accelerated through virtual screening of a large number of possible candidate molecules using a computationally cheap and efficient model. However, predicting the efficiency of an OPV is quite challenging due to the complex correlations between factors influencing the energy conversion process. In this work, we performed high-throughput virtual screening of 10 170 candidate molecules, constructed from 32 unique building blocks, with several newly built, computationally affordable and high-performing (Pearson's correlation coefficient = 0.7–0.8) machine learning (ML) models using relevant descriptors. Important building blocks are identified, and new design rules are introduced to construct efficient molecules. The critical molecular properties required for high efficiency are unraveled. Also, 126 candidates with theoretically predicted efficiency >8% are proposed for synthesis and device fabrication. Similar ML-assisted virtual screening studies may reveal hidden guidelines to design promising molecules and could be a breakthrough in the search for lead candidates for OPVs.

Designing promising molecules for organic solar cells via machine learning assisted virtual screening

Solubility plays a critical role in many aspects of research (drugs to materials). Solubility parameters are very useful for selecting appropriate solvents/non-solvents for various applications. In the present study, Hansen solubility parameters are predicted using machine learning. More than 40 machine models are tried in the search for the best model. Molecular descriptors and fingerprints are used as inputs to get a comparative view. Machine learning models trained using molecular descriptors have shown higher prediction ability than the model trained using molecular fingerprints. Machine learning models trained using molecular descriptors have shown their potential to be easy and fast models compared to the density functional theory (DFT)/thermodynamic approach. Machine learning creates a "black box" connection to the properties. Therefore, minimal computational cost is required. With the help of the best-trained machine learning model, green solvents are selected for small molecule donors that are used in organic solar cells. Our introduced framework can help to select solvents for organic solar cells in an easy and fast way.

Easy and fast prediction of green solvents for small molecule donor-based organic solar cells through machine learning.

Organic electroluminescent materials play an important role in improving the optoelectronic performance of organic light-emitting diodes (OLEDs). Aromatic imide/amide-based organic small-molecule emitters have caught increasing attention due to their unique properties, such as strong electron-withdrawing characteristics, rigid structures and high-fluorescence quantum yields. In recent years, aromatic imide/amide semiconductors have been developed rapidly, but few reviews have been specially reported on their application in OLEDs. This study classified aromatic imides/amides into maleimide (MAI), phthalimide (PHI), naphthalimide (NAI), perylenediimide (PDI), and other imide/amide units according to their chemical structure to summarize the advances of imide/amide-based organic small-molecule emitters from the perspectives of device performance and molecular design rules over the past 20 years. The luminescence mechanism was also explored. The findings of this study might provide a constructive guide towards future exploration and promote the further development of innovative imide/amide-based emitters.

/pdf/aromatic-imide-amide-based-organic-small-molecule-emitters-1po4xmujgu.pdf

Aromatic imide/amide-based organic small-molecule emitters for organic light-emitting diodes

Near-infrared emission of dinuclear iridium complexes with hole/electron transporting bridging and their monomer in solution-processed organic light-emitting diodes

Linear small molecules have been proved to be promising donor materials for high performance small molecular solar cells (SMSCs). In this paper, a series of narrow-band gap, π-conjugated small molecules (SMs) with a D(A–Ar)2 linear framework, denoted as FBT(PyDPP-T)2, FBT(IID-T)2 and FBT(TDPP-T)2, based on fluorinated 2,2′-bithiophene (FBT) as an electron-donating (D) central core, pyridine-flanked diketopyrrolopyrrole (PyDPP), isoindigo (IID) or thiophene-flanked diketopyrrolopyrrole (TDPP) as electron-accepting (A) units, and 2-octylthiophene (Ar) units as end-capping units, have been designed and synthesized for application as donor materials in solution-processed SM organic solar cells (OSCs). The impacts of different acceptor units and fluorinated central cores on bulk properties, such as the optoelectronic properties, carrier mobility, the HOMO/LUMO energy level, and the morphologies of blend films, as well as optimization on device performance via appropriate solvent vapor annealing (SVA) are systematically investigated. The as-cast devices based on FBT(PyDPP-T)2, FBT(IID-T)2 and FBT(TDPP-T)2 exhibit PCEs of 5.04%, 5.68% and 6.86%, respectively. Encouragingly, after a SVA treatment with carbon disulfide (CS2) for 20 s, an impressively improved power conversion efficiency (PCE) from 6.86% to 9.00% with an increase of 35% was obtained in the FBT(TDPP-T)2/PC71BM (w/w, 1 : 1) based cells due to an enhanced short circuit current density (Jsc) of 16.14 mA cm−2 and fill factor (FF) of 73.52%, which is among the highest reported for D(A–Ar)2-type SM-based solar cells with a PCE up to 9.0% so far. Our research results reported here clearly demonstrate that highly efficient SM-OSCs can be obtained via rational design of their molecular structure and optimization of the phase-separated morphology through an appropriate solvent-vapor annealing process.

Efficient chemical structure and device engineering for achieving difluorinated 2,2′-bithiophene-based small molecular organic solar cells with 9.0% efficiency

Efficient near-infrared emitting tetradentate bis-cyclometalated platinum (IV) complexes for solution-processed polymer light-emitting diodes

Adjusted photovoltaic performance of tetrafluorobenzene-based small molecules by tailoring with different arm of acceptor units

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Efficient chemical structure and device engineering for achieving difluorinated 2,2′-bithiophene-based small molecular organic solar cells with 9.0% efficiency

Efficient near-infrared emitting tetradentate bis-cyclometalated platinum (IV) complexes for solution-processed polymer light-emitting diodes

Adjusted photovoltaic performance of tetrafluorobenzene-based small molecules by tailoring with different arm of acceptor units