Halide Salts Research Articles

Rapid and General Access to α‐Halogenated Carbonyl Compounds Using Amidine Halide Salts as Halogen Sources under Mild Conditions

AbstractRapid and efficient construction of α‐haloketones with diazo compounds and amidine ⋅ HX (X=Cl, Br, I) salts as halogen sources has been recognized as a simple and practical strategy. The reaction exhibits a broad scope and scalability, thereby enabling synthesis of a broad spectrum of functionally orchestrated α‐haloketones under mild and metal‐free conditions in a short time. Control experiments established the involvement of triffate 10 in the mechanism.

Enhancing efficiency through surface passivation of carbon-based perovskite solar cells

Perovskite solar cells (PSCs) have made significant strides in power conversion efficiency (PCE), but their commercialization remains limited by stability issues. Additionally, the high cost of electrodes like gold necessitates the exploration of more affordable alternatives such as carbon (graphene). In this study, we present an approach that combines material dimensionality control and interfacial passivation using post-device treatment with phenethylammonium iodide (PEAI), an organic halide salt, to enhance the efficiency of carbon-based PSCs. Effective defect passivation is key to further improving the PCE and open-circuit voltage (VOC) of PSCs. Our results show that PEAI successfully passivates defects on the perovskite surface, significantly reducing non-radiative recombination. As a result, we achieved carbon-based PSCs with an impressive efficiency of 19.3%, demonstrating excellent stability under maximum power point tracking (MPPT) for over 900 h.

Tuning Electrostatics to Promote Ordered Monolayers of Phosphole-Lipids.

Heteroatom-doped π-conjugated systems have been exploited for electronic device applications. Phosphole-containing backbones are particularly intriguing with regard to electron delocalization and ultimately control over the photophysical, redox, and charge transfer characteristics. However, practical application of these materials commonly relies on well-structured, thin film architectures. Self-assembly offers a route to generate ordered 2D structures deposited on solid substrates. The orientation of these deposited films can be manipulated by the introduction of alkyl chains of varying length (to form phosphole-based lipids) and chemical modification of the phosphole-derived headgroup. External controls can also be considered to tune these films' properties, e.g., the electrostatic interactions within the film can be controlled by varying the environment with the addition of simple salt counterions. A series of lipids with phosphole-based π-conjugated headgroups have been designed and exhibit intramolecular conformational changes in response to external conditions. Herein the 2D film structure in Langmuir and Langmuir-Blodgett films is reported in the presence and absence of halide salts. The film morphology obtained from Brewster angle and atomic force microscopy shows the formation of a condensed phase but also 3D aggregates, and grazing incidence X-ray diffraction confirmed the presence of untilted, hexagonally packed chains. The size of the counterion influences its ability to intercalate between the phosphole headgroups, which ultimately provides a means to induce the formation of a well-ordered, single monolayer film without aggregates that can be transferred to the solid substrate.

Comparative performance assessment of different halide composites in sorption cooling system: A dynamic approach

The adsorption technique presents a promising approach for cooling, heat storage, and gas storage. This study focuses on the viability of adsorption in cooling applications, specifically utilizing various halide salts in conjunction with thermal energy, highlighting its potential as an energy-efficient solution for modern energy demands. A dynamic numerical model is developed and used to study the performance of transverse finned reactor-based adsorption cooling system (ACS) with different halide composite salts. The simulations are carried out at different supply pressures ranging from 3.55 bar to 7.28 bar corresponding to saturation pressure of ammonia at an evaporator temperature ranging from −5 ℃ to 15 ℃ during adsorption. The desorption process is simulated at different regeneration temperatures with a required desorption pressure of 17.28 bar corresponding to saturation pressure at condenser operating temperature of 40 ℃. The average cooling power produced in first 60 min of system operation at an evaporator temperature of −5 ℃ is 4.89 W, 207 W, 206 W and 925 W with the use of BaCl2, CaCl2, SrCl2 and MnCl2 composites respectively. The theoretical maximum coefficient of performance (COP) obtained are 0.31, 0.365, 0.308 and 0.552 with BaCl2, CaCl2, MnCl2 and SrCl2 respectively. The cooling power (CP) is increasing with increase in evaporator temperature. The shortest adsorption completion time is observed at 15 ℃ of evaporator temperature with all metal halides used. The lowest adsorption time is observed with MnCl2 composite salt and highest with BaCl2 composite salt. The regeneration time of all composite salt beds is decreasing with increase in regeneration temperature.

Reactive Passivation of Wide-Bandgap Organic-Inorganic Perovskites with Benzylamine.

While amines are widely used as additives in metal-halide perovskites, our understanding of the way amines in perovskite precursor solutions impact the resultant perovskite film is still limited. In this paper, we explore the multiple effects of benzylamine (BnAm), also referred to as phenylmethylamine, used to passivate both FA0.75Cs0.25Pb(I0.8Br0.2)3 and FA0.8Cs0.2PbI3 perovskite compositions. We show that, unlike benzylammonium (BnA+) halide salts, BnAm reacts rapidly with the formamidinium (FA+) cation, forming new chemical products in solution and these products passivate the perovskite crystal domains when processed into a thin film. In addition, when BnAm is used as a bulk additive, the average perovskite solar cell maximum power point tracked efficiency (for 30 s) increased to 19.3% compared to the control devices 16.8% for a 1.68 eV perovskite. Under combined full spectrum simulated sunlight and 65 °C temperature, the devices maintained a better T80 stability of close to 2500 h while the control devices have T80 stabilities of <100 h. We obtained similar results when presynthesizing the product BnFAI and adding it directly into the perovskite precursor solution. These findings highlight the mechanistic differences between amine and ammonium salt passivation, enabling the rational design of molecular strategies to improve the material quality and device performance of metal-halide perovskites.

Halogen Bonding in N-Alkyl-bromo-/iodo-pyridinium Salts and its Application in Chromatography.

The alkylation of 3-/4-bromo- and -iodopyridine with methyl triflate smoothly affords the correspondingN-methylpyridinium triflate salts. An anion exchange with NaI or [PPh4]Y (Y = Cl, Br, I) yields the corresponding halide salts. Most of them could be structurally characterized and their strong halogen bonds were investigated. While the halogen atom of 4-halogenopyridinium is susceptible to nucleophilic substitution, 3-halogenopyridinium ions are far more stable against nucleophilic attacks. Due to the comparable interaction strength of halogen bonds and hydrogen bonds, the latter of which is widely used in chromatography, the potential of 3-halogenopyridinium moieties for an application in chromatography is obvious and wassuccessfully employed in affinity chromatography of differentproteins.

Biosynthesis of Halogenated Tryptophans for Protein Engineering Using Genetic Code Expansion.

Genetic Code Expansion technology offers significant potential in incorporating noncanonical amino acids into proteins at precise locations, allowing for the modulation of protein structures and functions. However, this technology is often limited by the need for costly and challenging-to-synthesize external noncanonical amino acid sources. In this study, we address this limitation by developing autonomous cells capable of biosynthesizing halogenated tryptophan derivatives and introducing them into proteins using Genetic Code Expansion technology. By utilizing inexpensive halide salts and different halogenases, we successfully achieve the selective biosynthesis of 6-chloro-tryptophan, 7-chloro-tryptophan, 6-bromo-tryptophan, and 7-bromo-tryptophan. These derivatives are introduced at specific positions with corresponding bioorthogonal aminoacyl-tRNA synthetase/tRNA pairs in response to the amber codon. Following optimization, we demonstrate the robust expression of proteins containing halogenated tryptophan residues in cells with the ability to biosynthesize these tryptophan derivatives. This study establishes a versatile platform for engineering proteins with various halogenated tryptophans.

Anion exchange recovery of rhenium from industrial liquors followed by direct synthesis of a rhenium halide salt

In the present study, the sorption of perrhenate ions from sulfuric acid liquors was studied using three types of polymer ion exchange resins. An anion exchange resin type 1 (a copolymer of 2-methyl-5-vinylpyridine with divinylbenzene (VP-DVB)) as well as two polyfunctional resins containing anion and cation exchange functional groups, namely, type 2 (a carboxylated VP-DVB with pyridine-2-carboxylic acid (picolinic acid) functional group) and type 3 (an aminophosphorylated VP-DVB with pyridine-2-[(methylamino)methyl]phosphonic acid functional group), were studied. The resins before and after rhenium sorption were characterized by FT-IR spectroscopy and XPS spectroscopy. The incorporation of additional acidic functional groups into the polymer matrix of the VP-DVB resins led to a slight decrease in the rhenium anion exchange capacity. At the same time, polyfunctional resins make it possible to strip rhenium with hydrochloric acid. A completely new process for the preconcentration of rhenium as a halide compound, which will contribute to the low-cost production of metallic rhenium, can be implemented using these new polyfunctional resins. Column sorption experiments using real uranium leach liquors demonstrated an exchange capacity of 33.2 mg of Re per gram of resin and a concentration factor in the eluate of ∼2500. The possibility of anion exchange recovery of rhenium from uranium leach liquors by Type 3 resin followed by direct precipitation of potassium hexachlororhenate from hydrochloric acid desorption liquor was demonstrated. The present study provided a new resin for rhenium recovery with excellent adsorption and elution characteristics, which is a promising candidate for practical applications.

Phosphonium Iodide Featuring Blue Thermally Activated Delayed Fluorescence for Highly Efficient X‐Ray Scintillator

AbstractOrganic scintillators are praised for their abundant element reserves, facile preparation procedures, and rich structures. However, the weak X‐ray attenuation ability and low exciton utilization efficiency result in unsatisfactory scintillation performance. Herein, a new family of highly efficient organic phosphonium halide salts with thermally activated delayed fluorescence (TADF) are designed by innovatively adopting quaternary phosphonium as the electron acceptor, while dimethylamine group and halide anions (I−) serve as the electron donor. The prepared butyl(2‐[2‐(dimethylamino)phenyl]phenyl)diphenylphosphonium iodide (C4‐I) exhibits bright blue emission and an ultra‐high photoluminescence quantum yield (PLQY) of 100 %. Efficient charge transfer is realized through the unique n‐π and anion‐π stacking in solid‐state C4‐I. Photophysical studies of C4‐I suggest that the incorporation of I accounts for high intersystem crossing rate (kISC) and reverse intersystem crossing rate (kRISC), suppressing the intrinsic prompt fluorescence and enabling near‐pure TADF emission at room temperature. Benefitting from the large Stokes shift, high PLQY, efficient exciton utilization, and remarkable X‐ray attenuation ability endowed by I, C4‐I delivers an outstanding light yield of 80721 photons/MeV and a low limit of detection (LoD) of 22.79 nGy ⋅ s−1. This work would provide a rational design concept and open up an appealing road for developing efficient organic scintillators with tunable emission, strong X‐ray attenuation ability, and excellent scintillator performance.

Phosphonium Iodide Featuring Blue Thermally Activated Delayed Fluorescence for Highly Efficient X-Ray Scintillator.

Organic scintillators are praised for their abundant element reserves, facile preparation procedures, and rich structures. However, the weak X-ray attenuation ability and low exciton utilization efficiency result in unsatisfactory scintillation performance. Herein, a new family of highly efficient organic phosphonium halide salts with thermally activated delayed fluorescence (TADF) are designed by innovatively adopting quaternary phosphonium as the electron acceptor, while dimethylamine group and halide anions (I-) serve as the electron donor. The prepared butyl(2-[2-(dimethylamino)phenyl]phenyl)diphenylphosphonium iodide (C4-I) exhibits bright blue emission and an ultra-high photoluminescence quantum yield (PLQY) of 100 %. Efficient charge transfer is realized through the unique n-π and anion-π stacking in solid-state C4-I. Photophysical studies of C4-I suggest that the incorporation of I accounts for high intersystem crossing rate (kISC) and reverse intersystem crossing rate (kRISC), suppressing the intrinsic prompt fluorescence and enabling near-pure TADF emission at room temperature. Benefitting from the large Stokes shift, high PLQY, efficient exciton utilization, and remarkable X-ray attenuation ability endowed by I, C4-I delivers an outstanding light yield of 80721 photons/MeV and a low limit of detection (LoD) of 22.79 nGy ⋅ s-1. This work would provide a rational design concept and open up an appealing road for developing efficient organic scintillators with tunable emission, strong X-ray attenuation ability, and excellent scintillator performance.

Remote vapor-phase dual alkali halide salts assisted quasi-van der Waals epitaxy of m-phase ZrO2 thin films with high dielectric constant and stable flexible properties

High-κ dielectric constant and wideband gap of ZrO2 material render it as an excellent candidate for transistor gate dielectric layers. However, current reported synthesis techniques suffer the problems of high precursor volatilization rate, ultrasmall grains with low dielectric constant, and high leakage current, which largely impede its application in electronic devices. Here, the quasi-van der Waals epitaxy growth of compact m-phase ZrO2 thin films has been developed, in which the stable supply of Zr source is realized by the tuned sublimation of ZrC powder with remote vapor-phase dual halide salts assistant. The formation of m-phase ZrO2 is due to the lower Gibbs free energy, in which the crystal nucleates at the etched hole edges of mica substrate, thus forming hexagonal shape polycrystal grains and merging as the continuous thin films. The microstructures and Raman spectrum characterization reveal the two dominated growth orientations and good crystal qualities, which indicate the uniform dielectric constant. The excellent growth reproducibility could be easily adapted to thin metal substrates, such as tungsten, molybdenum, and stainless steel, where the adhesion strength is strong because of the higher density of interfacial chemical bonding. Meanwhile, the metal–insulator–metal flexible capacitors show the high dielectric constant of 23–26 and low leakage current density of 10−4 A/cm2 at large voltage and only exhibit the decreased capacitance density of 7% after several hundred bending cycles. Our work paves a way to achieve the high-quality dielectric thin films on various substrates by the unique chemical vapor deposition design strategy.

Metal-Encapsulated, Polymer-Containing Halide Salt Composites as Potential Long-Term Hosts for Radioiodine: Evaluating Halmets, Polyhalmets, and Halcermets.

This paper presents composite waste form concepts for radioiodine immobilization including halide-metal (halmet) composites, polymer-halide-metal (polyhalmet) composites, and halide-ceramic-metal (halcermet) composites with data from experiments to evaluate these ideas. The encapsulant metal of choice for the pellets was Bi0, and a cold-press-and-sinter approach was used for creating the pellets. A polymer (i.e., polyacrylonitrile or PAN) phase was included in some composite forms because this porous, passive polymer is used as a host matrix for active chemisorption-based getters. Metals of Ag0, Bi0, and Cu0 were separately embedded into PAN beads, which were loaded with iodine in static tests. Included are details of experiments where PAN removal from the iodine-loaded composite beads was evaluated to reduce the overall volume of the final waste requiring immobilization and to improve the thermal stability of the final composite form. While these experiments demonstrate new concepts for radioiodine immobilization, more work is needed to fully understand the limitations of these approaches and further optimizations are needed before implementation at larger scales is feasible.

Abundances of trace constituents in Jupiter’s atmosphere inferred from Herschel/PACS observations

Context. On October 31, 2009, the Photodetector Array Camera and Spectrometer (PACS) on board the Herschel Space Observatory observed far-infrared spectra of Jupiter in the wavelength range between 50 and 220 µm as part of the program “Water and Related Chemistry in the Solar System”. The spectra have an effective spectral resolution between 900 and 3500, depending on the wavelength and grating order. Aims. We investigate the disk-averaged chemical composition of Jupiter’s atmosphere as a function of height using these observations. Methods. We used the Planetary Spectrum Generator and the least-squares fitting technique to infer the abundances of trace constituents. Results. The PACS data include numerous spectral lines attributable to ammonia (NH3), methane (CH4), phosphine (PH3), water (H2O), and deuterated hydrogen (HD) in the Jovian atmosphere and probe the chemical composition from p ~ 275 mbar to p ~ 900 mbar. From the observations, we infer an ammonia abundance profile that decreases from a mole fraction of (1.7 ± 0.8) × 10−4 at p ~ 900 mbar to (1.7 ± 0.9) × 10−8 at p ~ 275 mbar, following a fractional scale height of about 0.114. For phosphine, we find a mole fraction of (7.2 ± 1.2) × 10−7 at pressures higher than (550 ± 100) mbar and a decrease of its abundance at lower pressures following a fractional scale height of (0.09 ± 0.02). Our analysis delivers a methane mole fraction of (1.49 ± 0.09) × 10−3. Analyzing the HD R(0) line at 112.1 µm yields a new measurement of Jupiter’s D/H ratio, D/H = (1.5 ± 0.6) × 10−5. Finally, the PACS data allow us to put the most stringent 3σ upper limits yet on the mole fractions of hydrogen halides in the Jovian troposphere. These new upper limits are &lt;1.1 × 10−11 for hydrogen fluoride (HF), &lt;6.0 × 10−11 for hydrogen chloride (HCl), &lt;2.3 × 10−10 for hydrogen bromide (HBr) and &lt;1.2 × 10−9 for hydrogen iodide (HI) and support the proposed condensation of hydrogen halides into ammonium halide salts in the Jovian troposphere.

Synthesis and Evaluation of Ph and Temperature Stimuli-Responsive Magnetic Nanohydrogels for Gene Delivery

The offer of gene delivery technologies as a promising approach to treating diverse diseases has revolutionized human medicine during the last two decades. So, the application of suitable vectors, particularly polymers with substrates with unique physicochemical properties for the transfer of targeted genes to logical sites for effective treatment, plays an indispensable role for more personalized medicine and improves the safety profile in response to continuing to use new medical technologies. For this purpose, we synthesized nanocarriers with a two-block cationic hydrogel, magnetic and non-magnetic, based on N-isopropyl acrylamide (NIPAM) and quaternary alkyl ammonium halide salts of DMAEMA (DMAEMAQ) with pH and temperature responsiveness via the free radical polymerization technique. The bulk properties of these co-polymers were characterized by using Fourier transform infrared spectroscopy, 1H NMR spectroscopy, Zeta potential, lower critical solution temperature (LCST), and gel electrophoresis to show the loading of nanoparticles with the gene. In the results, magnetic P[NIPAM-DMAEMAQ] hydrogel showed controllable responsive properties determined by the nature of the cationic charge +24.7 mV incorporated, nanosize around 86.95 and 91.22 nm, and efficiency loaded with the gene more than 95%. As well, the synthesized nanohydrogel exhibited a sharp volume-phase transition in water at a LCST of ∼40 °C. So, the combination of both monomers yielded an interesting system with high transfection efficiency and compliant biocompatibility characteristics, which could effectively achieve gene loading. Also, the magnetic potential of nanohydrogel was determined as a vector to deliver genes to localized sites. Notably, the synthesized combination P[NIPAM-DMAEMAQ] nanohydrogel has been considered a transfection of the biodegradable and biocompatible magnetic nanoparticle sensitive to tunable pH and temperature responsiveness, demonstrating that it will hold a promising approach as a potential carrier to improve gene delivery therapeutic efficacy in cancer and different disease treatments.

Experimental investigation and performance analysis of a spray-type ionic liquid desiccant dehumidifier

Ionic liquid desiccants (ILDs) have vapor pressures similar to lithium chloride and no corrosion and crystallization problems, so they are considered a promising alternative to halide salt desiccant solutions. However, the cost of ILDs is more expensive than conventional halide salts, which limits their practical application. Thus, this study developed a spray-type dehumidifier using an ionic liquid desiccant to increase dehumidification performance and reduce the required amount of ILDs. The presented dehumidifier was tested at various operating conditions. Also, a theoretical model was established to analyze heat and mass transfer coefficients of the dehumidifier. Results indicate that the increase in the flow rate ratio of solution to air benefits absorption performance, and the mass flux of solution is suggested to exceed 170 mL s−1 to avoid the occurrence of air bypass. Moreover, compared with the packed bed type, the spray type can reduce the required solution flow rate by 35 % and save power consumption by 19 % under the same moisture removal rates. The dehumidification effectiveness of the presented dehumidifier was up to 0.64 and comparable to the conventional packed bed dehumidifier using lithium chloride solutions.

Organo Chalcogenone-Triggered Luminescent Copper(I) Clusters for Light Emitting Applications.

A novel organo sulfur and selenium-controlled emission behavior in discrete copper(I) clusters has been demonstrated for the first time. The pentanuclear [Cu5Br5(L1)2] (1), trinuclear [Cu3Br3(L2)2] (2), dinuclear [Cu2I2(L1)2] (3), and tetranuclear [Cu4I4(L2)2CH3CN] (4) copper(I) discrete clusters have been synthesized from the reaction between L1 [L1 = 1-isopropyl-3-(pyridin-2-yl)-imidazol-2-thione] or L2 [L2 = 1-isopropyl-3-(pyridin-2-yl)-imidazol-2-selone] chelating ligands and corresponding copper(I) halide salts. These new clusters have been characterized by FT-IR, UV-visible, thermogravimetric analysis, and fluorescence spectroscopy techniques. Single-crystal X-ray diffraction studies reveal that 1-4 consists of abundant d10-d10 interactions. The structural and bonding features of clusters have been investigated using density functional theory calculations. Notably, the L2-ligated 2 and 4 are poorly emissive, while L1-ligated 1 and 3 showed strong emission in the orange and green regions, respectively. The time-dependent density functional theory natural transition orbital calculations of 1 and 3 reveal the nature of the transitions contributed by 3MLCT/3LLCT/3ILCT. Photoluminescence quantum yields of 1 and 3 are 19 and 11%, with average lifetimes of 21.55 and 6.57 μs, respectively. 1 and 3 were coated on prototype LED bulbs for light-emitting performance.

On the applicability of the Redlich-Kister framework for viscosity estimation of molten halide salt mixtures

For molten halide salt mixtures already being utilized or under consideration for carbon-free energy production systems, it is crucial that their viscosity is well understood so that system thermal hydraulics can be reliably assessed. Because of the difficulty in accurately measuring molten halide viscosity and the sheer size of the matrix of possible higher order salt mixtures that may be of interest to the energy industry, there are several gaps in the quantified understanding of molten halide viscosity across this matrix. As such, both first-principles and semi-empirical modeling techniques may be crucial for rapidly assessing this broad, complex compositional domain. Herein, the Redlich-Kister framework is applied to assess the feasibility of broadly interpolating and estimating the viscosity of several pseudobinary and pseudoternary molten halide salt systems that may be of key interest to the energy industry. The framework is based on the assumption that an ideal component and a nonideal component collectively describe the viscosity as a function of composition and temperature for a given molten halide system. Three different ideal models were considered for the ideal component, including Grunburg-Nissan, Katti-Chaudhri, and Gambill methods. Regarding the pseudobinary interpolations, the Redlich-Kister models with either the Grunburg-Nissan or Katti-Chaudhri models as the ideal component resulted in either highly (average error less than 5%) or reasonably (average error less than 15%) accurate interpolations of pseudobinary halide viscosity; BeF2- or UF4-bearing salts tended to result in reasonably accurate interpolations, whereas other pseudobinary mixtures tended to show high accuracy. Regarding the pseudoternary extrapolations, the Redlich-Kister framework shows reasonable success at estimating the extent to which a pseudoternary system may indicate deviations from ideal Grunburg-Nissan mixing, where discrepancies with comparative experimental data generally stay within 30%. The primary reasons identified for such discrepancies are (1) inaccuracy in the underlying experimental data, (2) different complexation behavior in the higher order systems compared to the pseudobinary subsystems, and (3) extrapolation into temperatures too far out of the domain, which is valid for the underlying experimental data feeding the Redlich-Kister model.

Unlocking Photocatalytic Activity of Acridinium Salts by Anion-Binding Co-Catalysis.

The in situ generation of active photoredox organic catalysts upon anion-binding co-catalysis by making use of the ionic nature of common photosensitizers is reported. Hence, the merge of anion-binding and photocatalysis permitted the modulation of the photocatalytic activity of simple acridinium halide salts, building an effective anion-binding - photoredox ion pair complex able to promote a variety of visible light driven transformations, such as anti-Markovnikov addition to olefins, Diels-Alder and the desilylative C-C bond forming reactions. Anion-binding studies, together with steady-state and time-resolved spectroscopy analysis, supported the postulated ion pair formation between the thiourea hydrogen-bond donor organocatalyst and the acridinium salt, which proved essential for unlocking the photocatalytic activity of the photosensitizer.

Crystal structure and Hirshfeld surface analysis of 2-bromo-ethyl-ammonium bromide - a possible side product upon synthesis of hybrid perovskites.

This study presents the synthesis, characterization and Hirshfeld surface analysis of a small organic ammonium salt, C2H7BrN+·Br-. Small cations like the one in the title compound are considered promising components of hybrid perovskites, crucial for optoelectronic and photovoltaic applications. While the incorporation of this organic cation into various hybrid perovskite structures has been explored, its halide salt counterpart remains largely uninvestigated. The obtained structural results are valuable for the synthesis and phase analysis of hybrid perovskites. The title compound crystallizes in the solvent-free form in the centrosymmetric monoclinic space group P21/c, featuring one organic cation and one bromide anion in its asymmetric unit, with a torsion angle of -64.8 (2)° between the ammonium group and the bromine substituent, positioned in a gauche conformation. The crystal packing is predominantly governed by Br⋯H inter-actions, which constitute 62.6% of the overall close atom contacts.

Implementing a Two‐in‐One Defect Passivation Strategy Utilizing CsX for High‐Performance Printable Carbon‐Based Perovskite Solar Cells

AbstractIn the rapidly advancing realm of perovskite solar cells, the rectification of defects has surfaced as a crucial scientific challenge. The control over defect states, especially in printable mesoscopic perovskite solar cells (p‐MPSCs), is hindered by the complexities of screen‐printing technology. Here a novel “two‐in‐one” defect passivation strategy is presented, through doping TiO2 paste with cesium halide salts (CsX, where X = F, Cl, Br, I) to integrate all‐inorganic Cs halides, particularly CsF, into the electron transport layer in p‐MPSCs. Owing to the robust interaction between F− ions and TiO2 compared to Cs+ ions, and the inability of F− to infiltrate the perovskite lattice, F− and Cs+ play distinct roles starting from the buried interface of the p‐MPSCs. Specifically, F− can rectify the oxygen vacancies on the TiO2 surface, thus alleviating the residual stress at the perovskite's buried interface. Simultaneously, Cs+ diffuses to the top perovskite and mends the methylamine vacancies. As a result, the PCE of the optimal device, based on F‐doped TiO2, witnesses a significant improvement from 16.18% (control) to 18.24%. The two‐in‐one strategy utilizing CsX from the buried interface can well realize the all‐inorganic defect rectification, thereby offering a promising prospect for the enhancement of p‐MPSC performance.