The investigation of dyes in perovskite solar cells (PSCs) is an emerging field, since dyes may introduce a range of effects beyond conventional light harvesting. However, the large number of possible materials and processing combinations make systematic investigation challenging. This study presents a hybrid and transferable strategy combining automated workflows and supporting manual evaluation to gain insights into the effects of dyes in PSCs. Using a near-infrared (NIR) dye and a typical lead halide perovskite, an automated synthesis-characterization workflow is demonstrated to be suitable for the evaluation of the effects of a dye either as a precursor additive or as a post-treatment material using photoluminescence as the key performance parameter. In addition, the automated synthesis-device fabrication-evaluation workflow can provide guidance for identifying a suitable concentration range of dye additives in precursor solutions. Computational results at density-functional theory (DFT) level and manually performed experiments suggest that the dye MK245 interacts with the perovskite and modifies its local or interfacial electronic environment. Integration of MK245 can significantly improve the device stability both in mesoscopic triple-layer perovskite solar cells and in conventional thin-film solar cells.

Organic-inorganic hybrid materials based on lead and bismuth have recently been proposed as novel X- and gamma-ray detectors for medical imaging, non-destructive testing, and security, due to their high atomic numbers and facile preparation compared to traditional materials like amorphous selenium and Cd(Zn)Te. However, challenges related to device operation, excessively high dark currents, and long-term stability have delayed commercialization. Here, two novel semiconductors incorporating stable sulfonium cations are presented, [(CH3CH2)3S]6Bi8I30 and [(CH3CH2)3S]AgBiI5, synthesized via solvent-free ball milling and fabricated into dense polycrystalline pellets using cold isostatic compression, two techniques that can easily be upscaled, for X-ray detection application. The fabricated detectors exhibit exceptional sensitivities (14 100-15 190 mu C Gyair-1 cm-2) and low detection limits (90 nGyair s-1 for [(CH3CH2)3S]6Bi8I30 and 78 nGyair s-1 for [(CH3CH2)3S]AgBiI5), far surpassing current commercial detectors. Notably, they maintain performance after 9 months of ambient storage. The findings highlight [(CH3CH2)3S]6Bi8I30 and [(CH3CH2)3S]AgBiI5 as scalable, cost-effective and highly stable alternatives to traditional semiconductor materials, offering great potential as X-ray detectors in medical and security applications.

Currently, there is a strong need to accelerate development of systematic and robotized procedures for discovery of photovoltaic materials in order to aid the transition toward the use of clean and sustainable energy sources. Perovskite-type materials represent a broad class of compounds that have recently attracted great interest for application as photovoltaic materials. Such materials offer a vast chemical and structural space, qualifying them as an interesting starting point for further exploration using robotized screening methods. In this work, the development and application of a robotized procedure for the screening and solar cell characterization of perovskite-inspired materials is presented. Several combinations of cationic dyes and metal halides were examined by using a fully automated robotic screening cycle, including solar cell characterization based on triple mesoscopic solar cell devices. It is shown that the presented methodology is promising for the detection of new photovoltaic materials, which is demonstrated by the discovery of a selection of photovoltaic candidates. Some of the discovered candidates, for instance [QR]-[PbI3], were further characterized theoretically and experimentally.

Battery cell assembly and testing in conventional battery research is acknowledged to be heavily time-consuming and often suffers from large cell-to-cell variations. Manual battery cell assembly and electrolyte formulations are prone to introducing errors which confound optimization strategies and upscaling. Herein we present ODACell, an automated electrolyte formulation and battery assembly setup, capable of preparing large batches of coin cells. We demonstrate the feasibility of Li-ion cell assembly in an ambient atmosphere by preparing LiFePO4⃦Li4Ti5O12-based full cells with dimethyl sulfoxide-based model electrolyte. Furthermore, the influence of water is investigated to account for the hygroscopic nature of the non-aqueous electrolyte when exposed to ambient atmosphere. The reproducibility tests demonstrate a conservative fail rate of 5%, while the relative standard deviation of the discharge capacity after 10 cycles was 2% for the studied system. The groups with 2 vol% and 4 vol% of added water in the electrolyte showed overlapping performance trends, highlighting the nontrivial relationship between water contaminants in the electrolytes and the cycling performance. Thus, reproducible data are essential to ascertain whether or not there are minor differences in the performance for high-throughput electrolyte screenings. ODACell is broadly applicable to coin cell assembly with liquid electrolytes and therefore presents an essential step towards accelerating research and development of such systems.

In contribution to the pharmaceutical development of cyclic guanosine monophosphorothioate analogue cGMPSA as a potential active pharmaceutical ingredient (API) for the treatment of inherited retinal degenerations (IRDs), its neutral form (cGMPSA-H) and salts of sodium (-Na), calcium (-Ca), ammonium (-NH4), triethylammonium (-TEA), tris(hydroxymethyl)aminomethane (-Tris), benethamine (-Bnet), and benzathine (-BZ) were prepared. Their solid-state properties were studied with differential scanning calorimetry, thermogravimetric analysis, hot-stage microscopy, and dynamic vapor sorption, and their solubilities were measured in deionized H2O as well as aqueous HCl and NaOH buffers. A total of 21 crystal modifications of cGMPSA were found and characterized by X-ray powder diffraction. Despite their crystalline character, no API forms featured any observable melting points during thermal analyses and instead underwent exothermic decomposition at ≥163 °C. Both the vapor sorption behavior and solubility were found to differ significantly across the API forms. cGMPSA-BZ featured the lowest aqueous solubility and hygroscopicity, with 50 μg/mL and 5 % mass gain at maximum relative humidity. The synthesis and crystallization of some crystal modifications were upscaled to >10 g. Single crystal X-ray diffraction was performed which resulted in the first crystal structure determination and absolute configuration of a cyclic guanosine monophosphorothioate, confirming the RP- conformation at the phosphorus atom.

In this work, we present the ionic liquid (IL) synthesis of two novel and [Et3S][AuI4][I-5] (2), and their application as active layers in monolithic solar cells. The compounds are composed of tetraiodoaurate anions and polyiodide entities, infinite polyiodide chains in 1 and pentaiodides in 2, which display short intermolecular contacts resulting in relatively small electronic bandgaps. This work represents the first demonstration of film deposition of gold iodide/polyiodide compounds onto porous monolithic substrates with subsequent solar cell characterization. The devices show promising photovoltaic performance and could unlock new materials design possibilities, ultimately moving away from lead-based photovoltaic materials. These findings further highlight the use of simple polyiodide entities to increase the structural and electronic dimensionality of gold perovskite-type anions.

A fast transition towards the use of clean and green energy sources requires accelerated discovery of new energy storage systems and devices. In this concept automation and robotics can play a key role. Here we present the development of a robotized platform, Poseidon, for the screening and discovery of new water-based electrolyte candidate systems for lithium-ion batteries (LIBs) systems. We have successfully demonstrated the Poseidon screening and characterisation capabilities for electrolytic discovery, which includes a range of steps such as electrolyte formulation, Raman spectroscopic characterization, coin-cell mounting/disassembling and electro-chemical battery evaluation via an accelerated screening cycling procedure. A comparison with analogous manual laboratory experiments shows that relevant accuracy for robotized screening purposes has been estab-lished. Furthermore, the presented accelerated charge/discharge cycling procedure is shown to be adequate for screening purposes of the test system.

The compound (Et3S)[Ag4I5], 1, is readily synthesized from room-temperature, ionic-liquid media and displays a complex network structure of Ag6I6 cages with Ag22+ pairs forming 1D-chains linked into layers distinctly separate from the disordered sulphonium cations. The compound should be regarded as a large-bandgap semiconductor, but its significant structural voids qualify the compound a candidate for optoelectronic applications through the inclusion of suitable guest molecules.

Low-dimensional hybrid perovskite materials offer significantly improved stability as well as an extensive compositional space to explore. However, they suffer from poor photovoltaic performance as compared to the 3D perovskite materials because of poor charge-transport properties. Herein, we present the concept of internal dye-sensitized hybrid perovskite compounds involving five novel low-dimensional perovskite-type materials 1-5 incorporating triarylmethane, phenazinium and near-infrared (NIR) cyanine cationic dyes, respectively. The synthesis characterization and theoretical analysis of these compounds are presented. Theoretical calculations provide interesting insights into the effects of these dyes on the band structure of the low-dimensional anionic metal-halides and especially highlight compound 1 as a promising photovoltaic candidate. Solar cell investigation of devices based on 1 were conducted. The results show an average power conversion efficiency (PCE) of about 0.1%, which is among the highest reported for a 1D material despite the use of undoped Spiro-OMeTAD as the hole-transport material (HTM). Incident photon-to-electron efficiency (IPCE) spectra confirm the contribution of the dye to the overall photocurrent of the solar cell. Moreover, examination of solar cell devices based on the bismuth-based compound 5 resulted in PCEs in the range of 0.1%. This illustrates the potential of this concept to be exploited for lead-free photovoltaics. Finally automated robotized screening of low-dimensional hybrid perovskite materials through the screening robot PROTEUS has emerged as a powerful tool in the search for novel perovskite-like materials. Our work highlights that the use of cationic dyes could induce interesting sensitizing properties to low-dimensional metal-halide chains and may therefore provide inspiration and new design strategies for the synthesis of new lead-free photovoltaic materials

Lithium-ion-free tris(2,2 '-bipyridine) Co(ii/iii)-mediated electrolytes have previously been proposed for long-term stable dye-sensitized solar cells (DSSCs). Such redox systems also offer an impressive DSSC performance improvement under light soaking exposure, manifested by an increase in photocurrent and fill factor without the expense of decreasing photovoltage. Kinetic studies show that charge transfer and ion diffusion at the electrode/electrolyte interface are improved due to the light exposure. Control experiments reveal that the light effect is unambiguously associated with electrolyte components, [Co(bpy)(3)](3+) and the Lewis-base additive tert-butylpyridine (TBP). Electrochemical and spectroscopic investigation of the [Co(bpy)(3)](3+)/TBP mixtures points out that the presence of TBP, which retards the electrolyte diffusion, however causes an irreversible redox reaction of [Co(bpy)(3)](3+) upon light exposure that improves the overall conductivity. This discovery not only provides a new strategy to mitigate the typical J(sc)-V-oc trade-off in Co(ii/iii)-mediated DSSCs but also highlights the importance of investigating the photochemistry of a photoelectrochemical system.