Scrutinizing transport phenomena and recombination mechanisms in thin film Sb2S3 solar cells.

The Schockley-Quisser (SQ) limit of 28.64% is distant from the Sb2S3 solar cells' record power conversion efficiency (PCE), which is 8.00%. Such poor efficiency is mostly owing to substantial interface-induced recombination losses caused by defects at the interfaces and misaligned energy levels. The endeavor of this study is to investigate an efficient Sb2S3 solar cell structure via accurate analytical modeling. The proposed model considers different recombination mechanisms such as non-radiative recombination, Sb2S3/CdS interface recombination, Auger, SRH, tunneling-enhanced recombination, and their combined impact on solar cell performance. This model is verified against experimental work (Glass/ITO/CdS/Sb2S3/Au) where a good coincidence is achieved. Several parameters effects such as thickness, doping, electronic affinity, and bandgap are scrutinized. The effect of both bulk traps located in CdS and Sb2S3 on the electrical outputs of the solar cell is analyzed thoroughly. Besides, a deep insight into the effect of interfacial traps on solar cell figures of merits is gained through shedding light into their relation with carriers' minority lifetime, diffusion length, and surface recombination velocity. Our research findings illuminate that the primary contributors to Sb2S3 degradation are interfacial traps and series resistance. Furthermore, achieving optimal band alignment by fine-tuning the electron affinity of CdS to create a Spike-like conformation is crucial for enhancing the immunity of the device versus the interfacial traps. In our study, the optimized solar cell configuration (Glass/ITO/CdS/Sb2S3/Au) demonstrates remarkable performance, including a high short-circuit current (JSC) of 47.9 mA/cm2, an open-circuit voltage (VOC) of 1.16 V, a fill factor (FF) of 54%, and a notable improvement in conversion efficiency by approximately 30% compared to conventional solar cells. Beyond its superior performance, the optimized Sb2S3 solar cell also exhibits enhanced reliability in mitigating interfacial traps at the CdS/Sb2S3 junction. This improved reliability can be attributed to our precise control of band alignment and the fine-tuning of influencing parameters.

Exploring the Potential of Natural Products as FoxO1 Inhibitors: an In Silico Approach.

FoxO1, a member of the Forkhead transcription factor family subgroup O (FoxO), is expressed in a range of cell types and is crucial for various pathophysiological processes, such as apoptosis and inflammation. While FoxO1's roles in multiple diseases have been recognized, the target has remained largely unexplored due to the absence of cost-effective and efficient inhibitors. Therefore, there is a need for natural FoxO1 inhibitors with minimal adverse effects. In this study, docking, MMGBSA, and ADMET analyses were performed to identify natural compounds that exhibit strong binding affinity to FoxO1. The top candidates were then subjected to molecular dynamics (MD) simulations. A natural product library was screened for interaction with FoxO1 (PDB ID- 3CO6) using the Glide module of the Schrödinger suite. In silico ADMET profiling was conducted using SwissADME and pkCSM web servers. Binding free energies of the selected compounds were assessed with the Prime-MMGBSA module, while the dynamics of the top hits were analyzed using the Desmond module of the Schrödinger suite. Several natural products demonstrated high docking scores with FoxO1, indicating their potential as FoxO1 inhibitors. Specifically, the docking scores of neochlorogenic acid and fraxin were both below -6.0. These compounds also exhibit favorable drug-like properties, and a 25 ns MD study revealed a stable interaction between fraxin and FoxO1. Our findings highlight the potential of various natural products, particularly fraxin, as effective FoxO1 inhibitors with strong binding affinity, dynamic stability, and suitable ADMET profiles.

Synergistic Blends of Sodium Alginate and Pectin Biopolymer Hosts as Conducting Electrolytes for Electrochemical Applications.

The world needs sustainable energy resources with affordable, economic, and accountable sources. Consequently, energy innovation technologies are evolving toward electrochemical applications like batteries, supercapacitors, etc. The current study involves the solid blend biopolymer electrolyte (SBBE) with different compositions of sodium alginate blended with pectin via the casting technique. The characterization of the sample was tested by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, AC impedance, linear sweep voltammetry (LSV), and cyclic voltammetry (CV) analyses. Evidently, the sample NP4 (NaAlg/pectin = 60:40 wt %) has a higher conductivity of 1.26 × 10-7 and 3.25 × 10-6 S cm-1 at 303 and 353 K, respectively. The performances of the samples were analyzed with variations in temperature, frequency, and time responses to signify the blended nature of the electrolyte. Hence, the studied biopolymers can be constructed for electrochemical device applications.

Hydrothermal Synthesis, Phase Analysis, and Magneto-Electronic Characterizations of Lead-Free Ferroelectric BM2+(Zn, Ca, Mg)T-BFO System.

In this study, lead-free BiM2+(Zn, Ca, Mg)Ti-BiFeO3 ceramics are fabricated under eco-friendly hydrothermal reaction conditions at 250 °C. XRD patterns show that all the synthesized compounds exhibit a phase coexistence of monoclinic and tetragonal perovskite-type structures with a morphotropic phase boundary at x = 0.4, with minimum impurity. The calculated average crystallite/grain size of the samples was close to 50 nm at full width at half-maximum of the main peak. The corresponding bonds of the constituent elements were observed by FTIR analysis, which further supports the formation of the local structure. EDS analyses detect all of the elements, their quantities, and compositional homogeneity. SEM data show agglomerated and nearly spherical morphology with an average particle size of about 128 nm. All synthesized ceramic powders revealed thermal stability with trivial mass loss up to investigated high temperatures (1000 οC). The dielectric constant reached its maximum at 38.7 MHz and finally remained constant after 80 MHz for all nanoceramics. Because of the complementary impact of different compositions, the most effective piezoelectric characteristics of d33 = 136 pCN-1, Pr = 8.6 pCN-1 cm-2, and kp = 11% at 30 °C were attained at x = 0.4 content for 0.4BiCaTi-0.6BiFeO3 ceramic. The measured magnetic hysteresis data (M-H curve) showed a weak ferromagnetic nature with the highest moment of ∼0.23 emu/g for 0.4BiCaTi-0.6BiFeO3, and other samples exhibited negligible ferromagnetic to diamagnetic transition. The optical response study shows that the 0.4BiMgTi-0.6BiFeO3 sample yielded the maximal transmittance (50%), whereas the 0.4BiCaTi-0.6BiFeO3 compound exhibited the highest refractive index. The calculated large band gap shows a high insulating or dielectric nature. Our findings demonstrate that the BiM2+Ti-BiFeO3 system, which was fabricated using a low-temperature hydrothermal technique, is an excellent lead-free piezoelectric and multiferroic nanoceramic.

Surface adsorption and corrosion resistance performance of modified chitosan: Gravimetric, electrochemical, and computational studies.

Two novel chitosan derivatives (water soluble and acid soluble) modified with thiocarbohydrazide were produced by a quick and easy technique using formaldehyde as links. The novel compounds were synthesized and then characterized by thermogravimetric analysis, elemental analysis, nuclear magnetic resonance spectroscopy, Fourier transform infrared spectroscopy, and differential scanning calorimetry. Their surface morphologies were examined using scanning electron microscopy. These chitosan derivatives could produce pH-dependent gels. The behavior of mild steel in 5 % acetic acid, including both inhibitors at various concentrations, was investigated using gravimetric and electrochemical experiments. According to the early findings, both compounds (TCFACN and TCFWCN) functioned as mixed-type metal corrosion inhibitors. Both inhibitors showed their best corrosion inhibition efficiency at 80 mg L-1. TCFACN and TCFWCN, showed approximately 92 % and 94 % corrosion inhibition, respectively, at an optimal concentration of 80 mg L-1, according to electrochemical analysis. In the corrosion test, the water contact angle of the polished MS sample at 87.90 °C was reduced to 51 °C. The water contact angles for MS inhibited by TCFACN and TCFWCN in the same electrolyte were greater, measuring 78.10 °C and 93.10 °C, respectively. The theoretical results also support the experimental findings.

Tailoring graphene-oxide and reduced-graphene-oxide with NaNO3 and CaCl2 catalysts with enhanced photo-catalytic degradation of methylene blue dye.

This study employed various experimental techniques to produce graphene oxide (GO) under different conditions, such as the inclusion or exclusion of NaNO3, and reduced graphene oxide (RGO) with or without the catalyst CaCl2. The procedure of decreasing RGO was carried out using the reducing agent NaBH4. Moreover, the prepared mixtures were utilized in the degradation process of methylene blue (MB) dye using photo-catalysis, with exposure to both ultraviolet (UV) light and sunlight. When exposed to UV and sunlight irradiation, WN-GO showed rapid and ecologically friendly breakdown of MB dye in comparison to N-GO. WN-GO exhibited exceptional adsorption capabilities, surpassing other tested materials like N-GO, WN-C-RGO and C-RGO. Although WN-C-RGO has demonstrated satisfactory performance in terms of photo-catalytic degradation, as the concentration-time graph of the MB dye revealed significant degradation, with a reduction of up to 90% and 62.5% under UV light and sunlight exposure, respectively. These results offer insightful information on the potential of graphene-based materials to address other environmental issues, particularly in the areas of water treatment.

Repurposing FDA-approved drugs as NLRP3 inhibitors against inflammatory diseases: machine learning and molecular simulation approaches.

Activation of NLRP3 (NOD-like receptor family, pyrin domain-containing protein 3) has been associated with multiple chronic pathologies, including diabetes, atherosclerosis, and rheumatoid arthritis. Moreover, histone deacetylases (HDACs), specifically HDAC6 is required for the NLRP3 inflammasome to assemble and activate. Thus, NLRP3 serves as an attractive target for the development of novel therapeutic approaches. Several companies are now attempting to develop specific modulators of the NLRP3 inflammasome, but only a handful of small molecules of NLRP3 inflammasome inhibitors, such as MCC950 and Tranilast, are currently available for clinical use. However, their use is limited due to severe side effects and short half-lives. Thus, the repurposing of FDA-approved drugs with NLRP3 inhibitory activity is needed. The present study was aimed at repurposing preexisting drugs that might act as safe and effective NLRP3 inhibitors. A library of 2,697 FDA-approved drugs was screened for binding with NLRP3 (PDB: 7ALV) using Glide (Schrödinger). The top seven FDA-approved drugs with potential binding affinities were selected based on docking scores and subjected to ADMET profiling using pkCSM and SwissADME. The binding of the ADMET-favorable FDA-approved drugs to NLRP3 was validated using MMGBSA (Prime) and Molecular Dynamics (Desmond) in the Schrödinger suite. ADMET profiling revealed that of the seven best docking drugs, empagliflozin and citicoline had good drug-likeness properties. Moreover, MMGBSA analysis and molecular dynamics demonstrated that empagliflozin and citicoline exhibited stable ligand-NLRP3 interactions in the presence of solvents. This study sheds light on the ability of various FDA-approved drugs to act as NLRP3 inhibitors.Communicated by Ramaswamy H. Sarma.

Synthesis of Bio-Based Polybenzoxazine and Its Antibiofilm and Anticorrosive Activities.

Candida albicans are highly widespread pathogenic fungi in humans. Moreover, its developed biofilm causes serious clinical problems, leading to drug failure caused by its inherent drug tolerance. Hence, the inhibition of biofilm formation and virulence characteristics provide other means of addressing infections. Polymer composites (PCs) derived from natural products have attracted increasing interest in the scientific community, including antimicrobial applications. PCs are a good alternative approach to solving this challenge because of their excellent penetration power inside biofilms. The main objectives of this study were to synthesize a novel curcumin-based polybenzoxazine polymer composite (poly(Cu-A) PC) using Mannich condensation reaction and evaluate their potency as an antibiofilm and anticorrosive candidate against C. albicans. In addition, their anticorrosive efficacy was also explored. PC exhibited significant antibiofilm efficacy versus C. albicans DAY185 by the morphologic changing of yeast to hyphae, and>90% anticorrosive efficacy was observed at a higher dose of PC. These prepared PC were safe in vivo against Caenorhabditis elegans and Raphanus raphanistrum. The study shows that a polybenzoxazine polymer composite has the potential for controlling biofilm-associated fungal infections and virulence by C. albicans, and opens a new avenue for designing PCs as antifungal, anticorrosive agents for biofilm-associated fungal infections and industrial remediation.

Novel Approach in Biodegradation of Synthetic Thermoplastic Polymers: An Overview.

Biodegradation is necessary for water-soluble or water-immiscible polymers because they eventually enter streams which can neither be recycled nor incinerated. It is important to consider the microbial degradation of natural and synthetic polymers in order to understand what is necessary for biodegradation and the mechanisms involved. Low/high-density polyethylene is a vital cause of environmental pollution. It occurs by choking the sewer line through mishandling, thus posing an everlasting ecological threat. Environmental pollution due to the unscrupulous consumption of synthetic polymers derived from petroleum has an adverse impact on the environment since the majority of plastics do not degrade, and the further incineration of synthetic plastics generates CO2 and dioxin. This requires understanding the interactions between materials and microorganisms and the biochemical changes involved. Widespread studies on the biodegradation of plastics have been carried out in order to overcome the environmental problems associated with synthetic plastic waste. Awareness of the waste problem and its impact on the environment has awakened new interest in the area of degradable polymers through microbes viz., bacteria, fungi, and actinomycetes. The microbial degradation of plastics is caused by certain enzymatic activities that lead to a chain cleavage of polymers into oligomers and monomers. This review focuses on the biodegradation rate of plastics by fungal and bacterial communities and the mode of action of biodegradation.

Grafted Chitosan-Hyaluronic Acid (CS-g-poly (MA-co-AN) HA) Complex Inhibits Fluconazole-Resistant Candida albicans Biofilm Formation.

Fungal resistance that leads to the failure of drug therapy due to biofilm development is a major clinical challenge. Various polysaccharides have been used to control biofilm formation by drug-resistant fungi, and this study was undertaken to develop chitosan (CS)-modified materials and evaluate their abilities to inhibit Candida biofilm growth. CS was grafted with methacrylamide (MA) and acrylonitrile (AN) and, to improve its application characteristics further, was grafted with hyaluronic acid to produce CS-g-poly (MA-co-AN) HA complex. Grafting and complex formation were confirmed using spectroscopic techniques. CS-g-poly (MA-co-AN) HA was tested to investigate its ability to inhibit Candida albicans biofilm formation and showed significant antibiofilm activity at 200 µg/mL. Additionally, CS-g-poly (MA-co-AN) HA did not have any toxic effect on Caenorhabditis elegans. Thus, this study provides an innovative means of preventing microorganism-associated biofilm formation.

Green ß-cyclodextrin-based corrosion inhibitors: Recent developments, innovations and future opportunities.

ß-Cyclodextrin-based compounds are used to develop and innovate materials that protect against corrosion due to their sustainability, low cost, environmental friendliness, excellent water solubility and high inhibition efficiency. However, corrosion potentials of ß-CD-based compounds were not reviewed with the modern trends. The essence of the problem is that a deep understanding of the development and innovation of ß-CD-based compounds as corrosion inhibitors is very important in creating next-generation materials for corrosion protection. In this review, the fundamental behaviour, importance, developments and innovations of ß-CD modified with natural and synthetic polymers, ß-CD grafted with the organic compounds, ß-CD-based supramolecular (host-guest) systems with organic molecules, polymer ß-CD-based supramolecular (host-guest) systems, ß-CD-based graphene oxide materials, ß-CD-based nanoparticle materials and ß-CD-based nanocarriers as corrosion inhibitors for various metals were reviewed and discussed with recent research works as examples. In addition, the corrosion inhibition of ß-CD-based compounds for biocorrosion, microbial corrosion and biofouling was reviewed. It was found that (i) these compounds are sustainable, inexpensive, environmentally friendly, and highly water-soluble and have high inhibition efficiency; (ii) the molecular structure of ß-CD makes it an excellent molecular container for corrosion inhibitors compounds; (iii) the ß-CD is excellent core to develop the next generation of corrosion inhibitors. It is recommended that (i) ß-CD compounds would be synthesized by green methods, such as using biological sustainable catalysts and green solvents, green methods include irradiation or heating, energy-efficient microwave irradiation, mechanochemical mixing, solid-state reactions, hydrothermal reactions and multicomponent reactions; (ii) this review will be helpful in creating, enhancing and innovating the next green and efficient materials for future corrosion protection in high-impact industries.

Investigation of corrosion inhibition effect and adsorption activities of Cuscuta reflexa extract for mild steel in 0.5 M H2SO4.

The corrosion inhibition nature of Cuscuta reflexa fruit extract, belonging to the family of Piperaceae, has been analyzed on mild steel in 0.5 M H2SO4 with the help of weight loss studies, potentiodynamic polarization, and electrochemical impedance spectroscopy techniques. The C. reflexa extract contains 3­methoxy­3,4,5,7­tetrahydroxy flavone, which decreases the corrosion rate of mild steel in acidic medium. The maximum corrosion inhibition efficiency was observed at 500 mg/L inhibitor concentration. The adsorption study of C. reflexa extract on mild steel surface has been conducted using UV, FTIR, AFM, SEM, and DFT.