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Electronic and structural properties of calcium clusters with a varying size range of 2-20 atoms are studied using a two-step scheme within the GW and density functional theory (DFT) with generalized gradient approximation (GGA). The GGA overestimates the binding energies, optimized geometries, electron affinities, and ionization potentials reported in the benchmark. The ground-state structure geometry and binding energy were obtained from the DFT for the ground-state structure of each cluster. The binding energy of the neutral clusters of the calcium series follows an increasing trend, except for a few stable even and odd clusters. The electronic properties of the calcium cluster were studied with an all-electron FHI-aims code. In the G 0 W 0 calculation, the magic cluster Ca10 has relatively high ionization potential and low electron affinity. The obtained ionization potentials from the G 0 W 0 @PBE calculation showed that the larger cluster has less variation, whereas the electron affinities of the series have an increasing trend. The ionization potentials from the G 0 W 0 benchmark for the calcium cluster series have not yet been described in the literature.
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The change in composition and pressure, both of which lead to new desired properties by altering the structure, is particularly important for improving device performance. Given this, we focused here on the mechanical, elastic, and optoelectronic characteristics of the Cd0.75Zn0.25Se alloy using density functional theory at various pressures from 0 GPa to 20 GPa. It is found that the bulk modulus of the material rises with increasing pressure and exhibits mechanical stability as well as cubic symmetry. In addition, the increased pressure leads to a rise in the direct bandgap energy of the material from 2.03 eV to 2.48 eV. The absorption coefficient of the alloy also increases as the pressure increases, where the effective range of absorption covers the broad spectrum of light in the visible range from orange to cyan. This is due to the electronic transitions caused by the altered pressure. The optical parameters, including optical conductivity, extinction coefficient, reflection, and refractive index, are also analyzed under the influence of pressure. Based on this research, effective applications of the Cd substituted Zn-chalcogenides (CdZnSe) alloys in the fields of optoelectronics and photovoltaics are outlined, especially concerning fabricating solar cells, photonic devices, and pressure sensors for space technology.
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The optoelectronic and structural characteristics of the Zn1-xCrxSe (0 ≤ x ≤ 1) semiconductor are reported by employing density functional theory (DFT) within the mBJ potential. The findings revealed that the lattice constant decreases with increasing Cr concentration, although the bulk modulus exhibits the opposite trend. ZnSe is a direct bandgap material; however, a change from direct to indirect electronic bandgap has been seen with Cr presence. This transition is caused by structural alterations by Cr and defects forming, which results in novel optical features, including electronic transitions. The electronic bandgap decreases from 2.769 to 0.216 eV, allowing phonons to participate and improving optical absorption. A higher concentration of Cr boosts infrared absorption and these Cr-based ZnSe (ZnCrSe) semiconductors also cover a wider spectrum in the visible range from red to blue light. Important optical parameters such as reflectance, optical conductivity, optical bandgap, extinction coefficient, refractive index, magnetization factor, and energy loss function are discussed, providing a theoretical understanding of the diverse applications of ZnCrSe semiconductors in photonic and optoelectronic devices.
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Under changing climatic scenarios, grassland conservation and development have become imperative to impart functional sustainability to their ecosystem services. These goals could be effectively and efficiently achieved with targeted genetic improvement of native grass species. To the best of our literature search, very scant research findings are available pertaining to gene editing of non-cultivated grass species (switch grass, wild sugarcane, Prairie cordgrass, Bermuda grass, Chinese silver grass, etc.) prevalent in natural and semi-natural grasslands. Thus, to explore this novel research aspect, this study purposes that gene editing techniques employed for improvement of cultivated grasses especially sugarcane might be used for non-cultivated grasses as well. Our hypothesis behind suggesting sugarcane as a model crop for genetic improvement of non-cultivated grasses is the intricacy of gene editing owing to polyploidy and aneuploidy compared to other cultivated grasses (rice, wheat, barley, maize, etc.). Another reason is that genome editing protocols in sugarcane (x = 10-13) have been developed and optimized, taking into consideration the high level of genetic redundancy. Thus, as per our knowledge, this review is the first study that objectively evaluates the concept and functioning of the CRISPR (clustered regularly interspaced short palindromic repeats)/Cas9 technique in sugarcane regarding high versatility, target specificity, efficiency, design simplicity, and multiplexing capacity in order to explore novel research perspectives for gene editing of non-cultivated grasses against biotic and abiotic stresses. Additionally, pronounced challenges confronting sugarcane gene editing have resulted in the development of different variants (Cas9, Cas12a, Cas12b, and SpRY) of the CRISPR tool, whose technicalities have also been critically assessed. Moreover, different limitations of this technique that could emerge during gene editing of non-cultivated grass species have also been highlighted.
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The structural and electronic properties of zinc clusters (Znn) for a size range of n = 2-15 are studied using density functional theory. The particle swarm optimization algorithm is employed to search the structure and to determine the ground-state structure of the neutral Zn clusters. The structural motifs are optimized using the density functional theory approach to ensure that the structures are fully relaxed. Results are compared with the literature to validate the accuracy of the prediction method. The binding energy per cluster is obtained and compared with the reported literature to study the stability of these structures. We further assess the electronic properties, including the ionization potential, using the all-electron FHI-aims code employing G0W0 calculations, and the G0W0Ð0(1) correction for a few smaller clusters, which provides a better estimation of the ionization potential compared to other methods.
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Adequate soil moisture around the root zone of the crops is essential for optimal plant growth and productivity throughout the crop season, whereas excessive as well as deficient moisture is usually detrimental. A field experiment was conducted on cotton (Gossipium hirsuttum) with three water regimes (viz. well-watered (control); rainfed after one post-sowing irrigation (1-POSI) and rainfed after two post-sowing irrigations (2-POSI)) in main plots and application of eight osmoprotectants in sub plots of Split plot design to quantify the loss of seed cotton yield (SCY) under high and mild moisture stress. The DSSAT-CROPGRO-cotton model was calibrated to validate the response of cotton crop to water stress. Results elucidated that in comparison of well watered (control) crop, 1-POSI and 2-POSI reduced plant height by 13.5-28.4% and lower leaf area index (LAI) by 21.6-37.6%. Pooled analysis revealed that SCY under control was higher by 1,127 kg ha-1 over 1-POSI and 597 kg ha-1 than 2-POSI. The DSSAT-CROPGRO-cotton model fairly simulated the cotton yield as evidenced by good accuracy (d-stat ≥ 0.92) along with lower root mean square error (RMSE) of ≤183.2 kg ha-1; mean absolute percent error (MAPE) ≤6.5% under different irrigation levels. Similarly, simulated and observed biomass also exhibited good agreement with ≥0.98 d-stat; ≤533.7 kg ha-1 RMSE; and ≤4.6% MAPE. The model accurately simulated the periodical LAI, biomass and soil water dynamics as affected by varying water regimes in conformity with periodical observations. Both the experimental and the simulated results confirmed the decline of SCY with any degree of water stress. Thus, a well calibrated DSSAT-CROPGRO-cotton model may be successfully used for estimating the crop performance under varying hydro-climatic conditions.
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Irrigação Agrícola , Desidratação , Irrigação Agrícola/métodos , Solo , Gossypium , Produtos AgrícolasRESUMO
This work is aimed at investigating the viability of utilizing cadmium sulfide (CdS) as a buffer layer in CdTe solar cells by analyzing and assessing its optical, photoluminescence, morphological, and electrical properties. These films were fabricated using a thermal coating technique. Optical microscopy was used to observe the changes in morphology resulting from the doping of rare-earth metals such as samarium (Sm) and lanthanum (La) to CdS, while the granular-like structure of the sample was confirmed by scanning electron microscopy. The objective of incorporating Sm and La ions into CdS was to enhance photoconductivity and optimize the optical bandgap, aiming to create a viable charge transport material for photovoltaic devices with enhanced efficiency. Through that process, a noticeable decrease in transmission, from approximately 80 to 68% in the visible region, was observed. Additionally, the bandgap value was reduced from 2.43 to 2.27 eV. Furthermore, during the analysis of the photoluminescence spectra, it was observed that emission peaks occurred in the visible region. These emissions were attributed to electronic transitions that took place via band-to-band and band-to-impurity interactions. The electrical measurements showed an enhancement in conductivity due to the decrease in the bandgap. This notable consequence of the doped materials suggests their utilization in photovoltaic systems.
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Graphene has garnered increasing attention for solar energy harvesting owing to its unique features. However, limitations hinder its widespread adoption in solar energy harvesting, comprising the band gapless in the molecular orbital of graphene lattice, its vulnerability to oxidation in oxidative environments, and specific toxic properties that require careful consideration during development. Beyond current challenges, researchers have explored doping graphene with ionic liquids to raise the lifespan of solar cells (SCs). Additionally, they have paid attention to optimizing graphene/Si Schottky junction or Schottky barrier SCs by enhancing the conductivity and work function of graphene, improving silicon's reflectivity, and addressing passivation issues at the surface/interface of graphene/Si, resulting in significant advancements in their power conversion efficiency. Increasing the functional area of graphene-based SCs and designing efficient grid electrodes are also crucial for enhancing carrier collection efficiency. Flaws and contaminants present at the interface between graphene and silicon pose significant challenges. Despite the progress of graphene/Si-based photovoltaic cells still needs to catch up to the efficiency achieved by commercially available Si p-n junction SCs. The low Schottky barrier height, design-related challenges associated with transfer techniques, and high lateral resistivity of graphene contribute to this performance gap. To maximize the effectiveness and robustness of graphene/Si-based photovoltaic cells, appropriate interlayers have been utilized to tune the interface and modulate graphene's functionality. This mini-review will address ongoing research and development endeavors using van der Waals graphene heterojunctions, aiming to overcome the existing limitations and unlock graphene's full potential in solar energy harvesting and smart storage systems.
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The increase in global energy consumption and the related ecological problems have generated a constant demand for alternative energy sources superior to traditional ones. This is why unlimited photon-energy harnessing is important. A notable focus to address this concern is on advancing and producing cost-effective low-loss solar cells. For efficient light energy capture and conversion, we fabricated a ZnPC:PC70BM-based dye-sensitized solar cell (DSSC) and estimated its performance using a solar cell capacitance simulator (SCAPS-1D). We evaluated the output parameters of the ZnPC:PC70BM-based DSSC with different photoactive layer thicknesses, series and shunt resistances, and back-metal work function. Our analyses show that moderate thickness, minimum series resistance, high shunt resistance, and high metal-work function are favorable for better device performance due to low recombination losses, electrical losses, and better transport of charge carriers. In addition, in-depth research for clarifying the impact of factors, such as thickness variation, defect density, and doping density of charge transport layers, has been conducted. The best efficiency value found was 10.30% after tweaking the parameters. It also provides a realistic strategy for efficiently utilizing DSSC cells by altering features that are highly dependent on DSSC performance and output.
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The unique consequence of green synthesis is that the mediator plant is able to release chemicals that are efficacious as reducing as well as stabilizing agents. In this work, the fruit pulp and leaf essences of Cassia fistula have been used to manufacture silver nanoparticles through the green synthesis technique. The sculpturing of nanoparticles was accomplished by utilizing the reduction phenomenon that ensued due to the reaction between plant essences and the precursor solution. These biosynthesized silver nanoparticles were examined, where we used scanning electron microscopy, UV-vis spectroscopy, and X-ray diffraction techniques as means to analyze the structure, optical properties, and crystalline behavior, respectively. The absorption spectra for fruit and leaf extracts obtained from the UV-vis analyses peaked at 401 and 397 nm, and these peaks imply the appearance of optical energy gaps of 2.12 and 2.58 eV, accompanying spherical shapes of particles with diameters in the ranges of 12-20 and 50-80 nm, respectively. These silver nanoparticles together with the adopted green technique have a vast array of applications, specifically in the biomedical realm. In particular, they are being used to treat several diseases and are manifested as strong anti-tumor agents to medicate MCF-7 breast cancer cell lines in order to minimize the cell growth rate depending on their concentrations.
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This study reports the synthesis of ferric vanadate (FeVO4) via a facile hydrothermal method, focusing on demonstrating its exceptional electrochemical (EC) properties on detecting low-density ascorbic acid (AA). The phase purity, crystallinity, structure, morphology, and chemical compositional properties were characterized by employing X-ray diffraction, energy-dispersive X-ray spectroscopy, scanning electron microscopy, Raman spectroscopy, and X-ray photoelectron spectroscopy techniques. EC impedance spectroscopy and cyclic voltammetry techniques were also adopted in order to assess the EC response of a FeVO4-modified glassy carbon electrode for sensing AA at room temperature. The AA concentration range adopted in this experiment is 0.1-0.3 mM at a working electric potential of -0.13 V. The result showed functional excellence of this material for the EC determination of AA with good stability and reproducibility, promising its potentiality in connection with relevant sensing applications.
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The foliar applied silicon (Si) has the potential to ameliorate heavy metals, especially cadmium (Cd) toxicity; however, Si dose optimization is strategically important for boosting the growth of soil microbes and Cd stress mitigation. Thus, the current research was performed to assess the Si-induced physiochemical and antioxidant trait alterations along with Vesicular Arbuscular Mycorrhiza (VAM) status in maize roots under Cd stress. The trial included foliar Si application at the rate of 0, 5, 10, 15, and 20 ppm while Cd stress (at the rate of 20 ppm) was induced after full germination of maize seed. The response variables included various physiochemical traits such as leaf pigments, protein, and sugar contents along with VAM alterations under induced Cd stress. The results revealed that exogenous application of Si in higher doses remained effective in improving the leaf pigments, proline, soluble sugar, total proteins, and all free amino acids. Additionally, the same treatment remained unmatched in terms of antioxidant activity compared to lower doses of foliar-applied Si. Moreover, VAM was recorded to be at peak under 20 ppm Si treatment. Thus, these encouraging findings may serve as a baseline to develop Si foliar application as a biologically viable mitigation strategy for maize grown in Cd toxicity soils. Overall, the exogenous application of Si helpful for reducing the uptake of Cd in maize and also improving the mycorrhizal association as well as the philological mechanism and antioxidant activities in plant under cadmium stress conditions. Also, future studies must test more doses concerning to varying Cd stress levels along with determining the most responsive crop stage for Si foliar application.
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Micorrizas , Poluentes do Solo , Micorrizas/fisiologia , Cádmio/análise , Antioxidantes/metabolismo , Zea mays , Silício/farmacologia , Poluentes do Solo/análise , Raízes de Plantas/metabolismo , Açúcares/metabolismoRESUMO
This study explores the nuclear magnetic shielding, chemical shifts, and the optoelectronic properties of the BiMnVO5 compound using the full-potential linearized augmented plane wave method within the generalized gradient approximation by employing the Hubbard model (GGA + U). The 209Bi and 51V chemical shifts and bandgap values of the BiMnVO5 compound in a triclinic crystal structure are found to be directly related to Hubbard potential. The relationship between the isotropic nuclear magnetic shielding σiso and chemical shift δiso is obtained with a slope of 1.0231 and - 0.00188 for 209Bi and 51V atoms, respectively. It is also observed that the bandgap, isotropic nuclear magnetic shielding, and chemical shifts increase with the change in Hubbard potentials (U) of 3, 4, 5, 6, and 7.
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This study reports light energy harvesting characteristics of bismuth ferrite (BiFeO3) and BiFO3 doped with rare-earth metals such as neodymium (Nd), praseodymium (Pr), and gadolinium (Gd) dye solutions that were prepared by using the co-precipitation method. The structural, morphological, and optical properties of synthesized materials were studied, confirming that 5-50 nm sized synthesized particles have a well-developed and non-uniform grain size due to their amorphous nature. Moreover, the peaks of photoelectron emission for bare and doped BiFeO3 were observed in the visible region at around 490 nm, while the emission intensity of bare BiFeO3 was noticed to be lower than that of doped materials. Photoanodes were prepared with the paste of the synthesized sample and then assembled to make a solar cell. The natural and synthetic dye solutions of Mentha, Actinidia deliciosa, and green malachite, respectively, were prepared in which the photoanodes were immersed to analyze the photoconversion efficiency of the assembled dye-synthesized solar cells. The power conversion efficiency of fabricated DSSCs, which was confirmed from the I-V curve, is in the range from 0.84 to 2.15%. This study confirms that mint (Mentha) dye and Nd-doped BiFeO3 materials were found to be the most efficient sensitizer and photoanode materials among all the sensitizers and photoanodes tested.
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Heavy metals (HMs) especially cadmium (Cd) absorbed by the roots of crop plants like maize have emerged as one of the most serious threats by causing stunted plant growth along with disturbing the photosynthetic machinery and nutrient homeostasis process. A trial was conducted for inducing Cd stress tolerance in maize by exogenous application of silicon nanoparticles (SiNPs) using five doses of SiNPs (0, 100, 200, 300, and 400 ppm) and three levels of Cd (0, 15, and 30 ppm) for maize hybrid (SF-9515). The response variables included morphological traits and biochemical parameters of maize. The results indicated that Cd level of 30 ppm remained the most drastic for maize plants by recording the minimum traits such as shoot length (39.35 cm), shoot fresh weight (9.52 g) and shoot dry weight (3.20 g), leaf pigments such as chlorophyll a (0.55 mg/g FW), chlorophyll b (0.27 mg/g FW), total contents (0.84 mg/g FW), and carotenoid contents (0.19 µg/g FW). Additionally, the same Cd level disrupted biochemical traits such as TSP (4.85 mg/g FW), TP (252.94 nmol/g FW), TSAA (18.92 µmol g-1 FW), TSS (0.85 mg/g FW), and antioxidant activities such as POD (99.39 min-1 g-1 FW), CAT (81.58 min-1 g-1 FW), APX (2.04 min-1 g-1 FW), and SOD (172.79 min-1 g-1 FW). However, a higher level of Cd resulted in greater root length (87.63 cm), root fresh weight (16.43 g), and root dry weight (6.14 g) along with higher Cd concentration in the root (2.52 µg/g-1) and shoot (0.48 µg/g-1). The silicon nanoparticles (Si NPs) treatment significantly increased all measured attributes of maize. The highest value was noted of all the parameters such as chlorophyll a (0.91 mg/g FW), chlorophyll b (0.57 mg/g FW), total chlorophyll contents (1.48 mg/g FW), total carotenoid contents (0.40 µg/g FW), TSP (6.12 mg/g FW), TP (384.56 nmol/g FW), TSAA (24.64 µmol g-1 FW), TSS (1.87 mg/g FW), POD (166.10 min-1 g-1 FW), CAT (149.54 min-1 g-1 FW), APX (3.49 min-1 g-1 FW), and SOD (225.57 min-1 g-1 FW). Based on recorded findings, it might be inferred that higher levels of Cd tend to drastically reduce morpho-physiological traits of maize and foliage-applied silver nanoparticles hold the potential to ameliorate the adverse effect of Cd stress on maize.
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Nanopartículas Metálicas , Poluentes do Solo , Cádmio/análise , Zea mays , Clorofila A , Silício/farmacologia , Prata/farmacologia , Antioxidantes/farmacologia , Superóxido Dismutase , Solo/química , Carotenoides/farmacologia , Poluentes do Solo/análise , Raízes de PlantasRESUMO
A change in the composition and dopant content of selective atoms in a material leads to their new desired properties by altering the structure, which can significantly improve the performance of relevant devices. By acknowledging this, we focused on characterizing the optoelectronic and structural properties of cadmium-substituted zinc selenide (Zn1-xCdxSe; 0 ≤ X ≤ 1) semiconductors using density functional theory (DFT) within the generalized gradient approximation (GGA), EV-GGA, and mBJ approximations. The results proved the cubic symmetry of the investigated materials at all Cd concentrations (0, 0.25, 0.50, 0.75, and 1). Although a linear surge in the lattice constant is observed with the change in Cd content, the bulk modulus exhibits a reverse trend. These materials are observed to be direct bandgap semiconductors at all Cd concentrations, with a decrease in electronic bandgap from 2.76 eV to 1.87 eV, and have isotropic optical properties, showing their potential applicability as a blue-to-red display. The fundamental optical properties of the materials, such as optical conductivity, reflectance, refractive index, absorption, and extinction coefficient, are also discussed. These outcomes provide a computational understanding of the diverse applications of Zn1-xCdxSe semiconductors in optoelectronic, photonic, and photovoltaic devices, particularly for a visible-range display.
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In this study, novel hydrothermal ex situ synthesis was adopted to synthesize MoS2/WO3 heterostructures using two different molar ratios of 1:1 and 1:4. The "bottom-up" assembly was successfully developed to synthesize spherical and flaky-shaped heterostructures. Their structural, morphological, compositional, and bandgap characterizations were investigated through XRD, EDX, SEM, UV-Visible spectroscopy, and FTIR analysis. These analyses help to understand the agglomerated heterostructures of MoS2/WO3 for their possible photocatalytic application. Therefore, prepared heterostructures were tested for RhB photodegradation using solar light irradiation. The % efficiency of MoS2/WO3 composites for 30 min irradiation of 1:1 was 91.41% and for 1:4 was 98.16%. Similarly, the % efficiency of 1:1 MoS2/WO3 heterostructures for 60 min exposure was 92.68%; for 1:4, it was observed as 98.56%; and for 90 min exposure, the % efficiency of 1:1 was 92.41%, and 98.48% was calculated for 1:4 composites. The photocatalytic efficiency was further verified by reusability experiments (three cycles), and the characterization results afterward indicated the ensemble of crystalline planes that were responsible for the high efficiency. Moreover, these heterostructures showed stability over three cycles, indicating their future applications for other photocatalytic applications.
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In this study, Fe2O3 powder was synthesized using the co-precipitation method from scrap iron, which was then treated with varying concentrations of copper. Afterwards, the modified Fe2O3 was reinforced in the PVC matrix by using the solution-casting method to synthesize PVC composite films, which were subjected to a UV-visible spectrophotometer, a Fourier transform infrared spectrophotometer, an X-ray diffractometer, and a thermal gravimetric analyzer to evaluate the optical, chemical, structural, and thermal properties. FTIR analysis reveals the formation of the composite through vibrational bands pertaining to both components present, whereas no significant changes in the XRD patterns of PVC were observed after the doping of modified iron oxide, which reveals the compatibility of fillers with the PVC matrix. The optical properties of the copper-doped iron oxide-PVC composites, including absorbance, refractive index, urbach energy, and optical as well as electrical conductivity are measured, and show an increase in optical activity when compared to the pure PVC compound. Moreover, the increased thermal stability of the synthesized composite was also observed and compared with conventional compounds, which, in accordance with all the other mentioned properties, makes the copper-dopped iron oxide-PVC composite an effective material for electronic, photonic, and optical device applications.
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The structural and optoelectronic characteristics of Zn1-x Cd x S (x = 0, 0.25, 0.50, 0.75, 1) semiconductors are reported using density functional theory within GGA, EV-GGA, and mBJ functionals. These semiconductors are observed in cubic symmetry at all Cd-concentrations and the lattice constant increases linearly with Cd-concentration while the bulk modulus shows a reverse behavior. These materials are direct bandgap semiconductors at all Cd-concentrations and their bandgap energy decreases from 3.67 eV to 2.59 eV. The isotropic optical properties of these direct bandgap semiconductors vary with Cd concentration as well, with absorption coefficients decreasing and absorbed near-UV light converting to visible blue light. Optical properties like refractive index, dielectric constant, conductivity, extinction coefficient, and reflectance are also displayed and discussed. These results provide useful theoretical understanding for the application of CdZnS semiconductors in photonic, photovoltaic, and optoelectronic devices.
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The optoelectronic properties of the ternary Cd0.25Zn0.75Se alloy are reported under the influence of a high pressure ranging from 0 to 25 GPa, within a modified Becke-Jhonson potential using density functional theory. This alloy has a cubic symmetry, is mechanically stable, and its bulk modulus rises with pressure. It is observed to be a direct bandgap material with a bandgap energy that increases from 2.37 to 3.11 eV with rise in pressure. Pressure changes the optical and electronic properties, causing the absorption coefficient to rise and absorb visible green-to-violet light. The static dielectric constant, along with the static index of refraction, both increase under the influence of pressure. Optical constants, including dielectric constant, optical conductivity, refractive index, extinction coefficient, and reflection, are also investigated and discussed. This DFT forecast explores important research directions for the usage of the CdZnSe semiconductor alloys in the manufacturing of space photovoltaic and optoelectronic devices operating at different pressures.