Probing the Nature of Single-Photon Emitters in a WSe2 Monolayer by Magneto-Photoluminescence Spectroscopy.

Monolayer transition metal dichalcogenides (TMDs) have emerged as promising materials to generate single-photon emitters (SPEs). While there are several previous reports in the literature about TMD-based SPEs, the precise nature of the excitonic states involved in them is still under debate. Here, we use magneto-optical techniques under in-plane and out-of-plane magnetic fields to investigate the nature of SPEs in WSe2 monolayers on glass substrates under different strain profiles. Our results reveal important changes on the exciton localization and, consequently, on the optical properties of SPEs. Remarkably, we observe an anomalous PL energy redshift with no significant changes of photoluminescence (PL) intensity under an in-plane magnetic field. We present a model to explain this redshift based on intervalley defect excitons under a parallel magnetic field. Overall, our results offer important insights into the nature of SPEs in TMDs, which are valuable for future applications in quantum technologies.

Giant Valley Zeeman Splitting in Vanadium-Doped WSe2 Monolayers.

2D dilute magnetic semiconductors (DMS) based on transition metal dichalcogenides (TMD) offer an innovative pathway for advancing spintronic technologies, including the potential to exploit phenomena such as the valley Zeeman effect. However, the impact of magnetic ordering on the valley degeneracy breaking and on the enhancement of the optical transitions g-factors of these materials remains an open question. Here, a giant effective g-factors ranging between ≈-27 and -69 for the bound exciton at 4 K in vanadium-doped WSe2 monolayers, obtained through magneto-photoluminescence (PL) experiments is reported. This giant g-factor disappears at room temperature, suggesting that this response is associated with a magnetic ordering of the vanadium impurity states at low temperatures. Ab initio calculations for the vanadium-doped WSe2 monolayer confirm the existence of magnetic ordering of the vanadium states, which leads to degeneracy breaking of the valence bands at K and K'. A phenomenological analysis is employed to correlate this splitting with the measured enhanced effective g-factor. The findings shed light on the potential of defect engineering of 2D materials for spintronic applications.

Raw feedstock vs. biochar from olive stone: Impact on the sorption-desorption of diclosulam and tropical soil improvement.

The addition of carbon-rich materials, such as raw feedstocks (RAW) and biochars, to agricultural soils is on the rise. This activity has many advantages, such as improving fertility, increasing water retention, and sequestering carbon. However, they can also increase the sorption of residual herbicides in the soil, reducing the effectiveness of weed control. Thus, the objective of this study was to evaluate soil improvement and the sorption-desorption process of diclosulam in soil unamended and amended with RAW from olive stone and their biochars produced in two pyrolysis temperatures (300 and 500 °C). Oxisol was used in this study, unamended and amended with RAW and biochars (BC300 and BC500) in a rate of 10% (w w-1). The sorption-desorption process was assessed by batch-equilibrium experiments and the analysis was performed using high-performance liquid chromatography (HPLC). The addition of the three materials to the soil increased the contents of pH, organic carbon, P, K, Ca, Mg, Zn, Fe, Mn, Cu, B, cation exchange capacity, base saturation and decreased H + Al. The unamended soil had Kf (Freundlich sorption coefficient) values of diclosulam sorption and desorption of 1.56 and 12.93 mg(1 - 1/n) L1/n Kg-1, respectively. Unamended soil sorbed 30.60% and desorbed 13.40% of herbicide. Soil amended with RAW, BC300, and BC500 sorbed 31.92, 49.88, and 30.93% of diclosulam and desorbed 13.33, 11.67, and 11.16%, respectively. The addition of RAW and biochars from olive stone has the potential to change the soil fertility, but does not interfere with the bioavailability of diclosulam in weed control under field conditions, since the materials slightly influenced or did not alter the sorption-desorption of diclosulam.

Substituting corn starch with wolf's fruit and butterfly lily starches in thermopressed films: Physicochemical, mechanical, and biodegradation properties.

The industrial use of corn starch competes with food supplies, encouraging the investigation of native starches as an alternative for its partial replacement. This study aimed to analyze the effects of replacing corn starch (CS) with wolf's fruit (WFS) and butterfly lily (BLS) starches on the physicochemical, mechanical, and biodegradation properties of starch-based films. Plasticized (with glycerin and citric acid) and unplasticized films were prepared with a microwave (10 s) and by thermopressing (1.5 t/120 °C/2 min) and were analyzed for amylose, scanning electron microscopy, X-ray diffraction, and paste properties. Furthermore, the biodegradability of films was tested in two soils over 42 days. Our results show that BLS is not a suitable raw material to replace corn starch. WFS with 27.5 % apparent amylose content and granule size of 12.5 µm produced films with thickness, permeability, tensile strength, and elongation of ~110 µm, ~4.8 g (m.s.Pa)-1, ~2.5 MPa, and ~2.9 %, respectively, similar to CS. The biodegradability of WFS film showed greater resistance (≤61.4 %), increasing with the addition of plasticizers (89-93 % for WFS302) or partial replacement of CS (73-91 % for CSWFS303). These findings indicate that WFS can partially or fully replace CS in thermopressed films.

Effect of propolis added to single-bottle adhesives on water permeation through the hybrid layer.

Water treeing and water droplets are observed within adhesive layers and on the hybridized surface after bonding sound dentin using single-bottle etch-and-rinse adhesives, indicating permeability of the hybrid layer to water. The aim of this study was to assess the efficacy of dentin sealing by adhesives containing propolis by quantifying the area of water transudation from dentinal tubules after dentin hybridization. Brazilian red propolis was added to experimental adhesive and Single Bond (3M/ESPE) adhesive; experimental adhesive and Single Bond without propolis were used as controls. Under simulated pulp pressure, two layers of adhesive were applied to etched human dentin discs. Three minutes after light-curing, the hybridized dentin surface was replicated, and epoxy resin replicas were created to obtain scanning electron microscope images. Data were evaluated using ANOVA and Tukey's test. Single Bond containing propolis significantly decreased water permeation through the hybrid layer compared with the control group. Three minutes after polymerization, the experimental adhesive without propolis had formed a permeable hybrid layer. The addition of Brazilian red propolis significantly reduced surface water on hybridized dentin in a concentration-dependent manner. Two-step etch-and-rinse adhesives containing propolis were effective in reducing water permeation through the hybridized dentin surface.

Ultrathin nanocapacitor assembled via atomic layer deposition.

We fabricated ultrathin metal - oxide - semiconductor (MOS) nanocapacitors using atomic layer deposition. The capacitors consist of a bilayer of Al2O3 and Y2O3 with a total thickness of ~10 nm, deposited on silicon substrate. The presence of the two materials, each slab being ~5 nm thick and uniform over a large area, was confirmed with Transmission Electron Microscopy and X-ray photoelectron spectroscopy (XPS). The capacitance in accumulation varied from 1.6 nF (at 1MHz) to ~2.8 nF (at 10 kHz), which is one to two orders of magnitude higher than other nanocapacitors. This high capacitance is attributed to the synergy between the dielectric properties of ultrathin Al2O3 and Y2O3 layers. The electrical properties of the nanocapacitor are stable within a wide range of temperatures, from 25 °C to 150 °C, as indicated by capacitance-voltage (C - V). Since the thickness-to-area ratio is negligible, the nanocapacitor could be simulated as a single parallel plate capacitor in COMSOL Multiphysics, with good agreement between experimental and simulation data. As a proof-of-concept we simulated a MOSFET device with the nanocapacitor gate dielectric, whose drain current is sufficiently high for micro and nanoelectronics integrated circuits, including for applications in sensing.

Enhancing corrosion resistance of biodegradable magnesium with dicalcium phosphate dihydrate and Chlorella sp. biomass.

Magnesium shows promise as a material for temporary fixation, yet its rapid corrosion poses health risks due to metal ion release. To mitigate these concerns, a biofunctionalization approach involving dicalcium phosphate dihydrate (DCPD) compounds and Chlorella sp. biomass was employed via electrodeposition, silanization, and dip-coating. Surface characterization using XRD, FTIR, and SEM confirmed successful deposition and immobilization. Corrosion behavior was assessed through electrochemical, immersion, and atomic absorption tests, revealing improved resistance and reduced Mg2+ ion release. The coatings demonstrated significant enhancement in corrosion resistance, guarding against pitting and cracks. The findings suggest the potential of Mg/DCPD and Mg/DCPD/microalgae coatings in addressing corrosion-related risks in temporary fixation applications, promising improved biocompatibility and longevity for medical implants.

Reinforcement of 3D-printed resins for denture base by adding aramid fibers: Effect on mechanical, surface, and optical properties.

PURPOSE: The present study evaluated the mechanical, surface, and optical properties of 3D-printed resins for removable prostheses reinforced by the addition of aramid fibers. MATERIALS AND METHODS: According to ISO 20795-1:2013 standards, specimens were printed using a digital light processing 3D printer and divided into two groups (n = 06/group): 3D-printed resin for denture base as the control group, and a group with the same 3D-printed resin in addition of 5% aramid fibers as the experimental group. Red aramid fibers were chosen for aesthetic characterization. The specimens were evaluated for their mechanical properties, such as elastic modulus (GPa), flexural strength (MPa), and superficial properties by their surface microhardness (KHN), surface roughness (µm), and surface free energy (mJ/m2). Optical properties were evaluated by the color difference (∆E00) between groups. The statistical test chosen after the exploratory analysis of the data was One-way ANOVA followed by Tukey's HSD (α = 0.05). RESULTS: The results showed statistical differences in elastic modulus (p < 0.0001), flexural strength (p < 0.0001), surface free energy polar variable (p = 0.0322), total surface free energy (p = 0.0344), with higher values for the experimental. Surface hardness and surface roughness showed no statistical difference (p ≥ 0.05). The color difference (∆E00) obtained through the CIEDE2000 calculus was below the perceptibility threshold (≤1.1). CONCLUSION: Adding aramid fibers to 3D-printed resin for denture bases resulted in better mechanical properties, without major alterations in surface properties. In addition, it is an easy-to-apply choice for mechanical reinforcement and aesthetic characterization, with the expression of small blood vessels in the 3D-printed resin for removable denture bases.

Composites formed by layered double hydroxides with inorganic compounds: An overview of the synthesis methods and characteristics.

Nowadays, layered double hydroxides (LDH), sometimes referred as hydrotalcite-like compounds, have gained great attention since their composition and structure can be easily modified, so that they can be implemented in multiple fields. LDH-based composite materials based on LDH exhibit tremendously improved properties such as high specific surface area, which promotes the accessibility to a greater number of LDH active sites, considerably improving their catalytic, adsorbent and biological activities. Therefore, this review summarizes and discusses the synthesis methods of composites constituted by LDH with other inorganic compounds such as zeolites, cationic clays, hydroxyapatites, among many others, and describe the resulting characteristics of the resulting composites, emphasizing the morphology. Brief descriptions of their properties and applications are also included.

Exploring the optical behavior and relative translucency parameter of CAD-CAM resin-based composites, polymer-infiltrated ceramic network, and feldspar porcelain.

OBJECTIVES: To evaluate and compare the optical properties and relative translucency parameter of CAD-CAM restorative materials. METHODS: Four CAD-CAM materials were evaluated: Lava Ultimate (LU), Grandio Blocs (GB), VITA Enamic (VE), and VITA Mark II (VM). Disk-shaped samples in shade A2-HT were prepared (n = 10) and polished to 1.00 ± 0.01 mm of thickness. Scattering (S), absorption (K), albedo (a) coefficient, transmittance (T%), light reflectivity (RI), infinite optical thickness (X∞), and radiative transfer coefficients (µa, and µ'S) were calculated using Kubelka-Munk method and Thennadil's semi-empirical approach. Root Mean Square Error (RMSE) and Goodness of Fit (GFC) were used as performance optical behavior. Translucency differences were evaluated using the relative translucency parameter (RTP00) and 50:50 % translucency perceptibility and acceptability thresholds (TPT00 and TAT00). RESULTS: The spectral distribution of S, K, T%, RI, and X∞ was wavelength-dependent. GFC and RMSE values indicated good spectral behavior matches and good comparative spectral values for RI in LU-GB, LU-VE, and GB-VE, and for K in VE-VM. VM displayed the highest scattering values across the wavelengths, while VE and VM showed lower absorption at shorter wavelengths. LU and GB had the highest transmittance. The X∞ values indicated that all 1.0 mm thick materials could be influenced by the background. No good spectral match and no good comparative spectral values were found between CAD-CAM materials and anterior bovine maxillary specimens. VM had the lowest RTP00 values with perceptible and unacceptable differences compared to CAD-CAM materials evaluated. SIGNIFICANCE: Understanding the optical behavior of different CAD-CAM materials was essential for guiding clinicians in material selection and optimizing their clinical performance. The findings confirm that the different compositions and microstructure impact the optical properties and translucency of CAD-CAM restorative materials.

Tuning the Charge Transfer in MWCNTs via the Incorporation of ZnONPs and AgNPs: The Role of Carbon Binding with ZnO/Ag Heterostructures in Reactive Species Formation.

In this research, multi-walled carbon nanotubes (MWCNTs) were decorated with two kinds of nanostructures, (1) silver nanoparticles (AgNPs) and (2) zinc oxide-silver nano-heterostructures (ZnO/Ag-NHs), via an accessible chemical coprecipitation method assisted with ultrasonic radiation. The high-resolution transmission electron microscopy analysis demonstrated the successful decoration of MWCNTs with the nanostructures with a diameter size of 11 nm ± 2 nm and 46 nm ± 5 nm for the AgNPs and the ZnO/Ag-NHs, respectively. The reactive species were promoted in an aqueous medium assisted with UV irradiation on the functionalized MWCNT. UV-Vis spectroscopy demonstrated that production of the reactive species density increased 4.07 times, promoted by the single MWCNT after the functionalization. X-ray photoelectron spectroscopy showed that Sp2 hybridization in carbon atoms of MWCNTs participates in the binding of AgNPs and ZnO/Ag-NH decoration and thus participates in the formation of reactive species in an aqueous medium, as is the case for cancer cells.

Cu2O Nanoparticles as Nanocarriers and Its Antibacterial Efficacy.

In this study, Cu2O nanoparticles were synthesized using the sol-gel technique and subsequently functionalized with extracts from plants of the Rauvolfioideae subfamily and citrus fruits. Comprehensive characterization techniques, including UV-Vis spectroscopy, FT-IR, XRD, BET, SEM, and TEM, were employed to evaluate the structural and surface properties of the synthesized nanoparticles. The results demonstrated that both functionalized Cu2O nanoparticles exhibit mesoporous structures, as confirmed by nitrogen adsorption-desorption isotherms and the pore size distribution analysis. The green extract functionalized nanoparticles displayed a more uniform pore size distribution compared to those functionalized with the orange extract. The study underscores the potential of these functionalized Cu2O nanoparticles for applications in drug delivery, catalysis, and adsorption processes, highlighting the influence of the functionalization method on their textural properties and performance in antibacterial efficacy.

Viral diseases and the environment relationship.

Viral diseases have been present throughout human history, with early examples including influenza (1500 B.C.), smallpox (1000 B.C.), and measles (200 B.C.). The term "virus" was first used in the late 1800s to describe microorganisms smaller than bacteria, and significant milestones include the discovery of the polio virus and the development of its vaccine in the mid-1900s, and the identification of HIV/AIDS in the latter part of the 20th century. The 21st century has seen the emergence of new viral diseases such as West Nile Virus, Zika, SARS, MERS, and COVID-19. Human activities, including crowding, travel, poor sanitation, and environmental changes like deforestation and climate change, significantly influence the spread of these diseases. Conversely, viral diseases can impact the environment by polluting water resources, contributing to deforestation, and reducing biodiversity. These environmental impacts are exacerbated by disruptions in global supply chains and increased demands for resources. This review highlights the intricate relationship between viral diseases and environmental factors, emphasizing how human activities and viral disease progression influence each other. The findings underscore the need for integrated approaches to address the environmental determinants of viral diseases and mitigate their impacts on both health and ecosystems.

In Vitro Bond Strength of Dentin Treated with Sodium Hypochlorite: Effects of Antioxidant Solutions.

This systematic review aims to evaluate whether the application of antioxidant solutions can enhance the bond strength of resin-based materials to sodium hypochlorite (NaOCl)-treated dentin. This study follows the PICOT strategy: population (sodium hypochlorite-treated dentin), intervention (application of antioxidants), control (distilled water), outcome (bond strength), and type of studies (in vitro studies). The systematic review and meta-analysis were conducted following PRISMA guidelines. Electronic databases were searched for in vitro studies evaluating the effects of antioxidants on bond strength to sodium hypochlorite-treated dentin. Two independent reviewers screened articles, extracted data, and assessed risk of bias. Meta-analyses were performed using a random-effects model to compare standardized mean differences in bond strength between antioxidant pretreatment and control groups. Inclusion criteria consisted of in vitro studies that examined the bond strength of resin-based materials to NaOCl-treated dentin with antioxidant application, while exclusion criteria included studies with incomplete data, those not using a control group, or those that did not directly measure bond strength. From 3041 initial records, 29 studies were included in the qualitative analysis and 25 in the meta-analysis. Ascorbic acid, sodium ascorbate, grape seed extract, green tea, and rosmarinic acid significantly improved bond strength to sodium hypochlorite-treated dentin (p < 0.05). The effectiveness of grape seed extract varied with adhesive system type. Hesperidin, p-toluene sulfonic acid, and sodium thiosulfate did not significantly improve bond strength. Most studies had a high risk of bias. This suggests that the conclusions drawn from these studies should be interpreted with caution, and further research with more robust methodologies may be needed to confirm the findings. In conclusion, this systematic review implies that certain antioxidants can improve bond strength to sodium hypochlorite-treated dentin, with efficacy depending on the specific agent and adhesive system used. Further standardized studies are needed to optimize protocols and confirm these findings.

Development of a Miniaturized 2-Joule Pulsed Plasma Source Based on Plasma Focus Technology: Applications in Extreme Condition Materials and Nanosatellite Orientation.

Plasma focus devices represent a class of hot and dense plasma sources that serve a dual role in fundamental plasma research and practical applications. These devices allow the observation of various phenomena, including the z-pinch effect, nuclear fusion reactions, plasma filaments, bursts, shocks, jets, X-rays, neutron pulses, ions, and electron beams. In recent years, considerable efforts have been directed toward miniaturizing plasma focus devices, driven by the pursuit of both basic studies and technological advancements. In this paper, we present the design and construction of a compact, portable pulsed plasma source based on plasma focus technology, operating at the ~2-4 Joule energy range for versatile applications (PF-2J: 120 nF capacitance, 6-9 kV charging voltage, 40 nH inductance, 2.16-4.86 J stored energy, and 10-15 kA maximum current at short circuit). The components of the device, including capacitors, spark gaps, discharge chambers, and power supplies, are transportable within hand luggage. The electrical characteristics of the discharge were thoroughly characterized using voltage and current derivative monitoring techniques. A peak current of 15 kiloamperes was achieved within 110 nanoseconds in a short-circuit configuration at a 9 kV charging voltage. Plasma dynamics were captured through optical refractive diagnostics employing a pulsed Nd-YAG laser with a 170-picosecond pulse duration. Clear evidence of the z-pinch effect was observed during discharges in a deuterium atmosphere at 4 millibars and 6 kilovolts. The measured pinch length and radius were approximately 0.8 mm and less than 100 µm, respectively. Additionally, we explore the potential applications of this compact pulsed plasma source. These include its use as a plasma shock irradiation device for analyzing materials intended for the first wall of nuclear fusion reactors, its capability in material film deposition, and its utility as an educational tool in experimental plasma physics. We also show its potential as a pulsed plasma thruster for nanosatellites, showcasing the advantages of miniaturized plasma focus technology.

A novel simplified method for assessing crystal length and crystalline content in dental ceramics.

The purpose of this study was to introduce a novel and simple method of evaluating the crystal length and crystalline content of lithium disilicate dental ceramics using images obtained from scanning electron microscopy (SEM) and analyzed with ImageJ (NIH) processing software. Three evaluators with varying experience levels assessed the average crystal length and percentage of crystalline content in four commercial lithium disilicate reinforced glass ceramic materials: IPS e.max (Ivoclar Vivadent), Rosetta SM (Hass), T-Lithium (Talmax), and IRIS CAD (Tianjin). The specimens, prepared from partially crystallized CAD/CAM blocks (3.0 mm3), were fully crystallized and treated with 5% hydrofluoric acid for 20 s prior to SEM analysis. After acquiring the SEM images, ImageJ software was used to evaluate the average crystal length and crystalline content on the surface of the different ceramics. An inter-operator agreement was observed (ICC/p = 0.724), indicating that assessments by the various operators were similar across all ceramic materials tested (p < 0.001). When crystal length and crystalline content were compared, IRIS CAD exhibited significant differences compared to the other materials (p < 0.001), showing a less dense crystalline matrix based on the average length of crystals and the percentage of crystals per unit area. The use of this software facilitated the evaluation of crystalline content and average crystal lengths in dental ceramics using SEM images, and demonstrated very low variability among different operators. RESEARCH HIGHLIGHTS: The described method, using ImageJ open-source software, provides precise and reliable measurements of crystal length and crystalline content in lithium disilicate ceramics, with high inter-operator agreement. The proposed method identified higher crystalline content in IPS e.max CAD compared to Rosetta SM CAD and T-lithium CAD ceramics, while IRIS CAD exhibited significantly lower crystalline content and larger average crystal length. The novel, simplified method for assessing crystal length and crystalline content presented in this study may also be useful for evaluating other dental ceramics.

Analysis of micropolar elastic multi-laminated composite and its application to bioceramic materials for bone reconstruction.

The asymptotic homogenization method is applied to characterize the effective behaviour of periodic multi-laminated micropolar elastic heterogeneous composites under perfect contact conditions. The local problem formulations and the analytical expressions for the effective stiffness and torque coefficients are derived for the centrosymmetric case. One of the main findings in this work is the analysis of the rotations effect of the layers' constitutive properties on the mechanical response of bi-laminated composites. The effects of microstructure and interfacial interactions on the composite's mechanical behaviour are captured through the independent effective moduli. Comparisons with the classical elastic case show the approach validation. Some numerical examples are shown. Furthermore, considering the micropolar media's prevalence in bio-inspired systems, the model's applicability is evaluated for reconstructing bone fractures using multi-laminated biocomposites. An important finding in this bio-inspired simulation is related to the analysis of a periodic bi-laminated micropolar composite whose isotropic constituents are a bioceramic material and a compact bone. This artificial bio-inspired material should integrate with host tissue to support cell growth and be stable and compatible. These characteristics are crucial in the enhancement of the fractured bone.

Codoped germanene with 3p and 4p elements elements.

CONTEXT: The relentless need for new materials to be used in electronic devices has opened new research directions in materials science. One of them involves using two-dimensional materials, among which there is current interest in using germanene. The heteroatom doping of germanene has been proposed as a possible approach to fine-tuning its electronic properties. However, this procedure is complicated because locating the dopants with a specific arrangement is challenging, thus achieving reproducibility. To avoid this problem, we propose the codoping of germanene to understand if dopants prefer to be agglomerated as observed for graphene or if they prefer to adopt a random disposition. Herein, we employed first-principles calculations to study 21 codoped germanene systems with one 3p (Al, Si, P, and S) and one 4p (Ga, As, and Se) element. Our results indicate that in the cases of AlP, AlS, GaP, GaS, GaAs, and GaSe codoped germanene, the dopants show a tendency to be located in specific lattice positions. The ortho disposition of dopants is preferred for AlP, AlS, GaP and GaS codoped germanene and their 4p counterparts GaAs and GaSe codoped germanene, and the materials showed interesting electronic properties making them suitable to develop germanene-based electronic materials. METHODS: We utilized the M06-L, HSE06 methods accompanied by the 6-31G* basis sets to perform periodic boundary conditions calculations as implemented in Gaussian 09. The unit cells were sampled employing 100 k-points for geometry optimizations and 2000 k-points for electronic properties The ultrafine grid was employed. Results were visualized employing Gaussview 5.0.1. In addition to this, we performed B3LYP-D3 periodic calculations as implemented in CRYSTAL17.

Electrochemical Performance of Niobium MXenes with Lanthanum.

MXenes are the newest class of two-dimensional nanomaterials characterized by large surface area, high conductivity, and hydrophilicity. To further improve their performance for use in energy storage devices, heteroatoms or functional groups can be inserted into the Mxenes' structure increasing their stability. This work proposes insertion of lanthanum atoms into niobium-MXene (Nb-MX/La) that was characterized in terms of morphogy, structure, and electrochemical behavior. The addition of La to the Nb-MXene structure was essential to increase the spacing between the layers, improving the interaction with the electrolyte and enabling charge/discharge cycling in a higher potential window and at higher current densities. Nb-MX/La achieved a specific capacitance of up to 157 mF cm-2, a specific capacity of 42 mAh cm-2 at 250 mV s-1, a specific power of 37.5 mW cm-2, and a specific energy of 14.1 mWh cm-2 after 1000 charge/discharge cycles at 50 mA cm-2.

Tutton salt (NH4)2Zn(SO4)2(H2O)6: thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations.

CONTEXT: Ammonium Tutton salts have been widely studied in recent years due to their thermostructural properties, which make them promising compounds for application in thermochemical energy storage devices. In this work, a detailed experimental study of the Tutton salt with the formula (NH4)2Zn(SO4)2(H2O)6 is carried out. Its structural, vibrational, and thermal properties are analyzed and discussed. Powder X-ray diffraction (PXRD) studies confirm that the compound crystallizes in a structure of a Tutton salt, with monoclinic symmetry and P21/a space group. The Hirshfeld surface analysis results indicate that the main contacts stabilizing the material crystal lattice are H···O/O···H, H···H, and O···O. In addition, a typical behavior of an insulating material is confirmed based on the electronic bandgap calculated from the band structure and experimental absorption coefficient. The Raman and infrared spectra calculated using DFT are in a good agreement with the respective experimental spectroscopic results. Thermal analysis in the range from 300 to 773 K reveals one exothermic and several endothermic events that are investigated using PXRD measurements as a function of temperature. With increasing temperature, two new structural phases are identified, one of which is resolved using the Le Bail method. Our findings suggest that the salt (NH4)2Zn(SO4)2(H2O)6 is a promising thermochemical material suitable for the development of heat storage systems, due to its low dehydration temperature (≈ 330 K), high enthalpy of dehydration (122.43 kJ/mol of H2O), and hydration after 24 h. METHODS: Computational studies using Hirshfeld surfaces and void analysis are conducted to identify and quantify the intermolecular contacts occurring in the crystal structure. Furthermore, geometry optimization calculations are performed based on density functional theory (DFT) using the PBE functional and norm-conserving pseudopotentials implemented in the Cambridge Serial Total Energy Package (CASTEP). The primitive unit cell optimization was conducted using the Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm. The electronic properties of band structure and density of states, and vibrational modes of the optimized crystal lattice are calculated and analyzed.