Decrease In Band Gap Research Articles

Synthesis and Characterization of Polycarbonate/Polystyren/Polyethylene Oxide/Zinc Sulfide Nanocomposites: Gamma Ray Induced Changes in their Optical and Color Properties

Amorphous polycarbonate (PC), amorphous polystyrene (PS), semicrystalline polyethylene oxide (PEO) and zinc sulfide (ZnS) nanoparticles (NP) were used to fabricate PC/PS/PEO/ZnS nanocomposite (NC) films. We believe that this study is novel in the area of the effect of γ ray radiation on such NC. The synthesized ZnS NP had an average particle size of 18 nm, as indicated from the Rietveld refinement of the X-ray diffraction (XRD) scans. Samples of the PC/PS/PEO/ZnS NC films were irradiated with γ ray doses ranging from 20 to 180 kGy. UV-vis spectroscopy and the International Commission on Illumination (CIE) color changes technique were used to investigate the resulting effects of the γ ray irradiation on the optical and color properties of the prepared films. The light absorbance of the NC films increased as it was irradiated with the γ ray doses up to 180 kGy, the maximum dose used. The increase in absorbance was associated with a decrease in the direct bandgap from 5.88 to 4.92 eV, and an increase of Urbach energy from 0.43 to 0.81 eV. This was attributed to the dominance of chain crosslinks. The γ ray effects on the absorbance, extinction coefficient, refractive index and optical conductivity of the NC films were studied. The modifications in the optical properties indicated that the γ radiation is a useful tool that allows the application of the resulting PC/PS/PEO/ZnS NC films in optoelectronic devices. Furthermore, the color differences between the pristine and irradiated films were evaluated using the CIE color differences technique. The pristine film was uncolored but showed significant color changes when irradiated with γ radiation up to 180 kGy, the maximum dose used.

Influence of pressure on the different physical features of lead-free double perovskite materials K2SnX6 (X = Cl, and Br): DFT replication

The influence of pressure (0–12 GPa) on several physical features of perovskite materials K2SnX6 (X = Cl, and Br) has been executed through DFT replication coded with CASTEP. Very close relation is noticed concerning the studied and synthesized lattice parameters. The studied compounds are mechanically stable under pressure according to Born's stability criteria. The Pugh's and Poisson's ratios indicate the brittle nature K2SnCl6 at 0 GPa and ductile nature at above 2 GPa. On the other hand, the phase K2SnBr6 exhibits ductile in nature at 0 GPa to high pressure. The increasing behaviors of machinable index with increasing pressure making these materials effectively useable in industrial applications. The determined Vickers hardness (Hv) values at several pressures of both the phases did not exceed 8 GPa which enables them to be more machinable and damage-tolerant. The decrease of band gap with increasing pressure ensures the probable application of these materials in optoelectronic devices. The bond length decreases with increasing pressure and consequently materials become harder. As the static dielectric constant of K2SnBr6 is higher than K2SnCl6, hence K2SnBr6 is more suitable for optoelectronic device applications. In the ultraviolet region, both the materials show their intense peak of absorption and conductivity. Both the studied compounds processes very low thermal conductivity in the entire pressure ranges comparing to the well-known thermal barrier coating (TBC) materials ABO3 which confirming their better uses in industry as TBC materials. Having very high melting temperature at high pressure these compounds are suitable for high-temperature application purposes.

Tailoring the Optical Properties of Gamma Ray Irradiated Polyvinyl Alcohol/Carboxymethyl Cellulose/Sodium Lignosulfonate Blend Films for their Application in Optoelectronic Devices

Polyvinyl alcohol, carboxymethyl cellulose and sodium lignosulfonate (PVA/CMC/LS) blends were fabricated using a casting technique. Samples from the prepared PVA/CMC/LS films were irradiated with γ ray doses ranging from 5 to 110 kGy. To explore the resulting effects of the γ ray irradiation on the optical properties of the prepared films UV-vis spectroscopy was used. The effects of the γ ray irradiation on the light absorbance, transmission, extinction coefficient, refractive index, dielectric loss and optical conductivity of the PVA/CMC/LS films were investigated. The absorbance of the blend films increased as it was irradiated with the γ ray doses up to 110 kGy, the maximum dose used. The increase in absorbance was associated with a decrease in the direct bandgap from 5.60 to 4.55 eV, and an increase of Urbach energy from 0.31 to 0.84 eV. We attribute this behavior to the domination of crosslinking that destroyed the ordered structure and thus increased the amorphous regions. Additionally, we used the optical dielectric loss (ε”) to detect the type of microelectronic transition for the PVA/CMC/LS films, which was found to be a direct allowed transition. Moreover, the optical color changes between the pristine and the irradiated films were evaluated using the International Commission on Illumination (CIE) color differences technique. The pristine PVA/CMC/LS film was uncolored. It showed significant color changes when irradiated with γ radiation up to 110 kGy. The changes in the optical properties of PVA/CMC/LS film suggested its usage as a promising candidate for future optoelectronics characterization techniques.

Structures and properties of LiBaF3 microwave dielectric ceramics for ULTCC applications

Perovskite structural LiBaF3 ceramics with excellent microwave dielectric properties were synthesized using traditional solid-state method. By regulating the sintering temperatures from 600 °C to 675 °C, LiBaF3 ceramics exhibit tunable dielectric constant (εr) from 12.42 to 13.72, adjustable Q × f value from 55000 GHz to 73000 GHz, and regulable temperature coefficient of resonance frequency (τf) from −36.78 ppm/°C to −34.68 ppm/°C. The properties are strongly associated with the density, and can be further optimized by 0.5 wt%TiO2 addition (εr = 14.43, Q × f = 56000 GHz, τf = -1.26 ppm/°C). The LiBaF3 ceramics also exhibit excellent compatibility with Ag and Al electrodes. Furthermore, relationships between multiscale structures and microwave dielectric properties of the ceramics were revealed. Oxidation behaviors between LiBaF3 and O2 would result in the lattice shrinkage, the introduction of defect level, the decrease of bandgap and density, and then deteriorating the microwave dielectric properties. All the findings make the LiBaF3 ceramic a promising candidate for ULTCC application, and may facilitate the development of other novel microwave dielectric materials.

Threefold enhanced photodegradation of methylene blue using MgO composite with minimum Nd2O3: finding the sweet spot.

Removal of organic dyes like methylene blue (MB) from industrial effluents serves as potential source of potable water. Photocatalytic degradation using sustainable catalyst is deemed to be an affordable solution. In this work, Nd2O3/MgO nanocomposite with different compositions (1, 3, and 5wt% Nd2O3 with MgO) have been achieved using hydrothermal synthesis and characterized extensively. Interestingly, increasing Nd2O3 proportion (1-5%) enhances light absorption, and decreases band gap and electron-hole recombination. The efficacy of the photocatalysts is tested with the degradation of MB dye, through optimizing Nd2O3/MgO proportion, contact time, catalyst dose, and pH. Interestingly, control experiments reveal that 5wt% Nd2O3/MgO achieve 99.6% degradation of MB in 90min at pH 7, compared to 88.8% with bare MgO under same condition. Kinetic data show that 5wt% Nd2O3/MgO exhibits ca. 3 times higher degradation rate compared to MgO. For the first time, our work enable MgO-based sustainable photocatalyst development with minimum (5wt%) rare-earth combination to achieve excellent photocatalytic degradation performance.

Synthesis of new synthetic hybrid glasses using metallic nano-particles and rare-earth: Effect of plasmonic diluents

Borophosphate-based glass materials have the potential to revolutionize optical technology because of their outstanding optical properties, long-lasting nature, and cost-effectiveness. The present research addresses the intricate functions of rare earth and metallic nanoparticles (NPs) in borophosphate glass, which have significant potential for optical photonic and medical applications by incorporating Dy3+ ions and Cu NPs. We developed novel hybrid glasses through the melt-quenching technique, which includes the creation of functional groups and the establishment of bonds between P2O5 and B2O3, as confirmed by FTIR and Raman spectroscopy. UV–visible absorption spectra were used to identify the presence of Cu⁺ and Cu (Saeed et al., 2021) [2]⁺ ions and Cu nanoparticles, with the absorption peaks indicating their respective states. Furthermore, the underlying mechanisms of energy transfer in a glass matrix that is co-doped with dysprosium ions (Dy3+) have been studied. The experimental findings of this research not only provide valuable information about the physical properties of borophosphate glass but also emphasize the collaborative relationship between the rare-earth ion and copper nano-powders. The Tauc plot analysis demonstrated a correlation between the concentration of Cu and Dy dopants and a decrease in the energy band gap of the glass. This suggests that these dopants influence the electronic structure of the glass. This study opens up possibilities for creating innovative photonic materials with customized optical attributes.

Multi-Doping Exploration of (Sb, Bi and Ba) by First Principles on Ordered Zn–Si–P Compounds as High-Performance Anodes for Next-Generation Li-Ion Batteries

Chalcopyrite ZnSiP2 has emerged as a promising anode material for next generation Li-ion-based batteries due to its high theoretical capacity. First principles multiple-dopant effect computations were made on the structural, electronic, magnetic, and thermodynamic responses for chalcopyrite ZnSiP2(1−x)Sbx, ZnSiP2(1−x)Bix, Zn(1−x)BaxSiP2, and Zn1−xBaxSiP2(1−x)Sbx, using both the norm conserving, ultra-soft pseudopotentials with generalized gradient approximation (GGA+PBE) and the main frame of density functional theory. Lattice coefficient volume, bulk modulus, formation energy, and total energy of host materials were computed and compared with experimental and theoretical results. Energy band gap for the pure chalcopyrite ZnSiP2 system (1.4 eV) matches previous data and validates the accuracy of current calculations as doping concentration (x = 0.6, 0.9, and 0.12) of (Sb, Bi, and Ba) at Zn and P sites increases. The corresponding band gap decreases, resulting in greater enhancement in electronic conductivity. Finally, the phonon dispersion relation, phonon density of states, vibration frequencies of phonon, Gibbs free energy, enthalpy, entropy effect, and Debye temperature (θ D) were estimated to confirm the thermodynamic stability of both pure and doped systems. These investigations are predicted to contribute a deeper sympathy of the doping effects on ZnSiP2, facilitating further advancements in anode materials design for Li-ion batteries.

Development and characterization of PVA-based nanocomposites with graphene and natural quartz nanoparticles for energy storage applications

This study presents the development and characterization of polymer nanocomposites (PNCs) using polyvinyl alcohol (PVA) as a matrix, incorporating graphene (Gr) and natural quartz nanoparticles (NQNs) as nanofillers. The graphene content was fixed at 1 wt%, while the quartz content was varied at 3 wt%, 7 wt%, and 11 wt%. The NQNs were derived from natural quartz rocks, which were ground and milled to nanosize, emphasizing the utilization of natural materials. Comprehensive characterization was performed using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), Fourier-transform infrared spectroscopy (FTIR), UV–visible spectroscopy (UV–Vis), and extensive electrical and dielectric measurements. SEM and EDS analyses revealed the nearly spherical shape of the NQNs, with sizes ranging from 25 to 88 nm and an average size of 61.2 ± 13.1 nm. XRD patterns indicated a decrease in crystallinity of the polymer matrix with increasing NQNs content, with the PVA/Gr-11 wt% NQNs showing nearly amorphous characteristics. FTIR spectra demonstrated the incorporation of NQNs within the PVA matrix, affecting the chemical bonding and reducing the intensity of characteristic peaks. UV–Vis spectra indicated a significant decrease in the optical bandgap with the addition of NQNs, suggesting enhanced electronic properties. The electrical conductivity measurements, at a frequency range of 50 Hz to 8 MHz and temperature range from 20 °C to 80 °C, showed that the incorporation of Gr, a two-dimensional (2D) material, and NQNs significantly enhanced the conductivity of the nanocomposites, with the optimal performance observed at 7 wt% NQNs. Dielectric measurements revealed that the PVA/Gr-7 wt% NQNs nanocomposite exhibited superior dielectric properties, with higher dielectric constant and lower dielectric loss compared to pure PVA. Nyquist plots indicated reduced bulk resistance and enhanced thermal stability for the PVA/Gr-7 wt% NQNs composite. Capacitance-frequency and conductance-frequency analyses of the fabricated capacitor confirmed this composite's superior performance for dielectric capacitors. The optimized PVA/Gr-7 wt% NQNs nanocomposite, leveraging the unique properties of natural quartz and 2D graphene, demonstrated significant improvements in electrical and dielectric properties, making it a promising candidate for advanced dielectric capacitors in energy storage applications. The study confirms the innovative use of natural and 2D materials to develop energy storage devices.

Substantial Energy Band Modulation of Semiconducting Hexagonal GaTe Quantum Wells by Layer Thickness and Mirror Twin Boundaries.

Exploring emerging two-dimensional (2D) van der Waals (vdW) semiconducting materials and precisely tuning their electronic properties at the atomic level have long been recognized as crucial issues for developing their high-end electronic and optoelectronic applications. As a III-VI semiconductor, ultrathin layered hexagonal GaTe (h-GaTe) remains unexplored in terms of its intrinsic electronic properties and band engineering strategies. Herein, we report the successful synthesis of ultrathin h-GaTe layers on a selected graphene/SiC(0001) substrate, via molecular beam epitaxy (MBE). The widely tunable quasiparticle band gaps (∼2.60-1.55 eV), as well as the vdW quantum well states (QWSs) that can be strictly counted by the layer numbers, are well characterized by onsite scanning tunneling microscopy/spectroscopy (STM/STS), and their origins are clearly addressed by density functional theory (DFT) calculations. More intriguingly, distinctive 8|8E and 4|4P (Ga) mirror twin boundaries (MTBs) are identified in the ultrathin h-GaTe flakes, which can induce decreased band gaps and prominent p-doping effects. This work should deepen our understanding on the electronic tunability of 2D III-VI semiconductors by thickness control and line defect engineering, which may hold promise for fabricating atomic-scale vertical and lateral homojunctions toward ultrascaled electronics and optoelectronics.

Sulfur-Vacancy-Engineered Two-Dimensional Cu@SnS2-x Nanosheets Constructed via Heterovalent Substitution for High-Efficiency Piezocatalytic Tumor Therapy.

Ultrasound (US)-mediated piezocatalytic tumor therapy has attracted much attention due to its notable tissue-penetration capabilities, noninvasiveness, and low oxygen dependency. Nevertheless, the efficiency of piezocatalytic therapy is limited due to an inadequate piezoelectric response, low separation of electron-hole (e--h+) pairs, and complex tumor microenvironment (TME). Herein, an ultrathin two-dimensional (2D) sulfur-vacancy-engineered (Sv-engineered) Cu@SnS2-x nanosheet (NS) with an enhanced piezoelectric effect was constructed via the heterovalent substitution strategy of Sn4+ by Cu2+. The introduction of Cu2+ ion not only causes changes in the crystal structure to increase polarization but also generates rich Sv to decrease band gap from 2.16 to 1.62 eV and inhibit e--h+ pairs recombination, collectively leading to the highly efficient generation of reactive oxygen species under US irradiation. Moreover, Cu@SnS2-x shows US-enhanced TME-responsive Fenton-like catalytic activity and glutathione depletion ability, further aggravating the oxidative stress. Both in vitro and in vivo results prove that the Sv-engineered Cu@SnS2-x NSs can significantly kill tumor cells and achieve high-efficiency piezocatalytic tumor therapy in a biocompatible manner. Overall, this study provides a new avenue for sonocatalytic therapy and broadens the application of 2D piezoelectric materials.

The electronic, magnetic, and optical behaviors of graphyne modulated by metal atoms adsorption: a first-principles study

The electronic, magnetic, and optical behaviors of graphyne modulated by various adsorbed metal atoms (Li, Na, K, Mg, Ca, Al, and Zn) from typical metal-ion batteries are studied by first-principles calculation. Notably, Mg and Zn adsorption systems are deemed unstable. In contrast, Li, Na, K, Ca, and Al systems exhibit two preferential adsorption sites, with the optimal position being the hollow center site within the large acetylenic ring. Upon the adsorption of these metal atoms, except for Ca adsorption systems exhibit semi-metallic behavior, while the other metal adsorption systems induced a transition from p-type to n-type semiconductors with decreased band gaps. Intriguingly, the inherent magnetism of the metal atoms vanished, resulting in a total magnetic moment of 0 μ B for the adsorption systems. Furthermore, the optical absorption and reflectivity peak positions for Ca adsorption systems show a significant redshift from violet to green and blue light regions. Conversely, other adsorption systems exhibit new absorption and reflection peaks in the infrared range, accompanied by an increase in both absorption coefficient and reflectivity across various spectral regions. These findings are conducive to the application in the field of novel optoelectronics and optical films.

Exploring the multifaceted properties of zinc-doped nanocrystalline calcium chromite: A comprehensive investigation into structural, morphological, optical, and magnetic behavior

The production of CaCr1−xZnxO3 a calcium chromite doped with zinc (0 ≤ x ≤ 0.4). The samples were prepared using the sol-gel auto-combustion process, and then we analysed their optical and dielectric characteristics, microstructure, and morphology to determine how doping with Zn affected them. The microstructural investigation verified that the samples were composed of a single phase through the use of X-ray diffraction and Fourier transform infrared spectroscopy. The crystallite size was determined using the Scherrer equation and Williamson-Hall analysis, while the lattice parameters, density, unit cell volume, bond lengths, and bond angles were all clarified from Xrd data. Both the size of crystallites and the volume of unit cells increased as the Zn level grew. The creation of uniform and regular samples was confirmed by surface morphology examination using SEM-EDX. Furthermore, optical properties revealed a decrease in the optical energy bandgap (Eg) and an increase in Urbach energy with rising Zn doping. Magnetic saturation exhibited an initial increase from x = 0.1 to 0.4 (35.4–55.7 emu/g) followed by a decrease from x = 0.3 to 0.4 (41.6–40.7 emu/g) as Zn progressively occupied A and B sites. VSM results also indicated a decrease in remanence (Mr) and coercivity (Hc) with increasing Zn concentration.

Janus SnXY monolayers (X= P, As, Sb; Y[dbnd]H, CH3): A new class of two-dimensional photocatalysts for water splitting

Following the successful synthesis of NaSnAs in 2021, in the present study, a series of two-dimensional SnXY monolayers with X = P, As, Sb, and Y = H, CH3 are theoretically predicted. First principle calculations are performed to investigate the structural, electronic, mechanical, and optical properties of these materials. The results predict desirable dynamical and thermal stabilities with high mechanical strength for considered systems. It is found that all SnXY monolayers are semiconductors with a direct band-gap lying in the visible region. The values of band-gap decrease as the size of the X atom increases which indicates the dominant contribution of the X atom in the band edge positions. Employing biaxial strain leads to narrowing the electronic band-gaps and suggests a strain-tuneable band-gap character in these structures. The results also highlight high carrier mobilities along the SnXY monolayers. By virtue of possessing suitably large band gaps, well-matched band offsets, robust optical absorption within the visible spectrum, high carrier mobility, and moderate exciton binding energies, these systems are poised as prospective candidates for applications in photocatalysis. Accordingly, we have also explored the photocatalytic activity of SnPH and SnAsH monolayers toward oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). The calculated reaction free energy profiles demonstrate the exceptional performance of these systems in facilitating overall water splitting. This study provides a comprehensive vision of novel 2D SnXY monolayers and a new outlook for designing superior photocatalysts for water splitting.

Pressure and atomic size effects of IV cation on mechanical and electronic properties of Zn-IV-N2 (IV[dbnd]Si, Ge and Sn): First principles calculation

Zn-IV-N2 compounds, incorporating Si, Ge, and Sn, have emerged as pivotal materials for their mechanical and electronic properties, influencing optoelectronic devices and photovoltaic applications. Employing density functional theory (DFT), we comprehensively investigate the structural, elastic, mechanical, and electronic characteristics of ZnIVN2 (IVSi, Ge, Sn) under ambient and pressure conditions up to 20 GPa. Our findings suggest that a larger atomic size of the group IV cation can be more easily compressed than a smaller size. The mechanical stability criteria and the phonon dispersion show mechanical and dynamic stability in both ambient pressure and under high pressure up to 20 GPa. The ZnSiN2 and ZnGeN2 exhibit linear increments in bulk modulus (B), shear modulus (G), and Young's modulus (E) under pressure, while ZnSnN2 experiences a decrease in G and E. Notably, the energy gap of ZnSiN2, ZnGeN2, and ZnSnN2 (4.62 eV indirect, 2.82 eV, 1.16 eV, respectively) increases with pressure due to higher N s orbital energy, approaching the UV region. In the valence band, a hybridization of N p and Si/Ge/Sn p orbitals is observed, offering opportunities to tailor the band gap for optimal applications in optoelectronic devices. Preferentially adjusting group-IV elements over group-II elements is recommended for optimizing band gap modulation. The correlation between larger atomic size and decreased band gap energy highlights the potential to fine-tune material properties through controlled variations in group-IV elements.

Conductometric H2S Sensors Based on TiO2 Nanoparticles.

High-performance hydrogen sulfide (H2S) sensors are mandatory for many industrial applications. However, the development of H2S sensors still remains a challenge for researchers. In this work, we report the study of a TiO2-based conductometric sensor for H2S monitoring at low concentrations. TiO2 samples were first synthesized using the sol-gel route, annealed at different temperatures (400 and 600 °C), and thoroughly characterized to evaluate their morphological and microstructural properties. Scanning electronic microscopy, Raman scattering, X-ray diffraction, and FTIR spectroscopy have demonstrated the formation of clusters of pure anatase in the TiO2 phase. Increasing the calcination temperature to 600 °C enhanced TiO2 crystallinity and particle size (from 11 nm to 51 nm), accompanied by the transition to the rutile phase and a slight decrease in band gap (3.31 eV for 400 °C to 3.26 eV for 600 °C). Sensing tests demonstrate that TiO2 annealed at 400 °C displays good performances (sensor response Ra/Rg of ~3.3 at 2.5 ppm and fast response/recovery of 8 and 23 s, respectively) for the detection of H2S at low concentrations in air.

Effect of Co doped BCT on structural, microstructural, dielectric, and multiferroic properties

The structural, microstructural, dielectric, optical, ferroelectric, and magnetic properties of cobalt doped barium calcium titanate (BCT) (Ba0.80Ca0.20Ti1-xCoxO3 with x = 0.000, 0.005, 0.010, 0.015, and 0.020) ceramics have been reported in this paper. The ceramic samples were prepared by the conventional solid-state reaction method. For all of the prepared samples, the tetragonal structure with the space group P4mm has been confirmed using the refinement method through Rietveld refinement of X-ray diffraction patterns. Field Emission Scanning Electron Microscopy (FESEM) micrographs revealed that the average particle size exists in micrometre range (0.3–0.8) μm. Optical studies revealed a gradual decrease in the energy bandgap from 3.31 eV to 2.71 eV with increasing doping concentration. A decreasing trend was observed in the dielectric characteristics of the material with changing frequencies at room temperature. Ferroelectric (P-E loops) analysis displayed an increase in both remnant polarization and maximum polarization of the ceramic with the increasing applied electric field. The highest value for the energy storage efficiency (η) was calculated to be 20.51 %. Magnetic analysis conducted at room temperature revealed the enhancement in ferromagnetism with the increase in doping concentration.

A comprehensive first-principles investigation of structural, electronic, vibrational, optical, thermodynamic and thermoelectric properties of LiZnAs

The structural, electronic, vibrational, optical, thermodynamic and thermoelectric properties of Nowotny–Juza filled tetrahedral semiconductor LiZnAs under high pressure is investigated using the plane-wave pseudo-potential approach in the frame work of density functional theory (DFT) within the generalized gradient approximation (GGA). The calculated lattice constant (a0) and bulk modulus (B0) at ambient pressure are consistent with earlier reported experiment and theoretical results. The variation in Lattice constant, Bulk modulus (B0), Young modulus (Y), Shear modulus (G), Elastic anisotropy factor (A), Poission ratio (μ), Paugh (B/G) ratio and Elastic constants with pressure is analyzed and concluded. Electronic band structure calculations reveal that with applied pressure direct band gap increases and the indirect band gap decreases. Thermodynamic properties reveals thermodynamically stability with pressurize conditions. The real and imaginary parts of the Dielectric function (ε), Refractive index (η), Extinction Coefficient (k), Optical Conductivity (s), Electron/Optical Energy Loss Function (L), Absorption Coefficient (α), Reflectivity (R) at different pressure conditions are correspondingly studied. With applied pressure the absorption spectra shows a blue shift which makes LiZnAs as potential candidates for the application of optoelectronic devices in ultraviolet frequency range. The thermoelectric properties like Seebeck coefficient (S), Electrical conductivity (σ), and Electronic thermal conductivity (k) and Power factor (PF) have been studied as a function of temperature and chemical potential. Positive value of calculated Seebeck coefficient with temperatures ensures the p-type semiconducting nature of LiZnAs. Results provides theoretical guidance for future experimental investigations and industrial applications of LiZnAs.

Tuning the structural, optical, and dielectric properties of europium-doped barium titanate ceramics

This study explores the optical and dielectric properties of pure and europium-doped barium titanate ceramics with formula Ba1−3x/2EuxTiO3 (x=0,0.005,0.015and0.025\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$x=0,0.005, 0.015\ ext{ and }0.025$$\\end{document}). The materials were synthesized using the solid-state reaction method. The influence of Eu + 3 ion incorporation on the crystal structure was examined using XRD, which indicated the formation of a cubic phase. Lattice parameter measurements showed excellent agreement with various theoretical models for predicting the lattice constant, with an average error of only 0.20%. UV–visible spectroscopy analysis is utilized to investigate optical characteristics, revealing a decrease in the optical band gap from 2.65 to 2.77 eV post-Eu doping, which is notably lower than the bulk barium titanate value of 3.2 eV. Materials with smaller band gaps are more suited for optoelectronic applications like photodetectors and light-emitting diodes (LEDs). The dielectric response of europium-doped barium titanate was studied across a frequency range of 1 kHz to 2 MHz and a temperature range of 77 to 300 K, showing remarkable stability. The frequency-dependent dielectric analysis revealed that the dielectric constant initially increased with increasing doping concentration, but decreased at higher concentrations. These results suggest that europium-doped barium titanate holds significant promise for future electronic device applications due to its enhanced optical and dielectric properties.

Synthesis and Tuning of Electronic, Optical, and Photoelectrochemical Properties of Copper Metavanadate Alloys via Alkaline Earth Metal Substitution

Unlike the well-studied and technologically advanced Group III-V and Group II-VI compound semiconductor alloys, alloys of ternary metal oxide semiconductors have only recently begun to receive widespread attention. Here, we describe the effect of alkaline earth metal substitution on the optical, electronic, and photoelectrochemical (PEC) properties of copper metavanadate (CuV2O6). As a host, the Cu-V-O compound family presents a versatile framework to develop such composition-property correlations. Alloy compositions of A0.1Cu0.9V2O6 (A = Mg, Ca) photoanodes were synthesized via a time and energy-efficient solution combustion synthesis (SCS) method. The effect of introducing alkaline earth metals (Mg, Ca) on the crystal structure, microstructure, electronic, and optical properties of copper metavanadates was investigated by powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), diffuse reflectance spectroscopy (DRS), transmission electron microscopy (TEM), and Raman spectroscopy. The PXRD, TEM, and Raman spectroscopy data demonstrated the polycrystalline powder samples to be mutually soluble, solid solutions of copper and alkaline earth metal metavanadates and not simple mixtures of these compounds. The DRS data showed a systematic decrease in the optical bandgap with Cu incorporation. These trends were corroborated by electronic band structure calculations. Finally, the PEC properties exhibited a strong dependence on the alloy composition, pointing to possible applicability in solar water splitting, heterogeneous photocatalysis, phosphor lighting/displays, and photovoltaic devices.

Electronic structure and delithiation mechanism of vanadium and nickel doped Li2MnPO4F cathode material for lithium-ion batteries

This study calculates the energy band structure and density of states of Lithium manganese fluorophosphate (Li2MnPO4F, a lithium transition metal phosphate compounds) using the first-principles plane-wave pseudopotential approach within the density-functional theory. The model of Li2M0.5Mn0.5PO4F (M = V, Ni) with transition metal doped Mn sites is constructed by using the CASTEP module. The calculation findings indicate that the transition metal doping can regulate the energy band structure of the intrinsic system, and Li2MnPO4F makes the band gap decrease, and the volume increase with the Li ions of being deintercalated, and the electrons can be readily stimulated from the valence band to the conduction band. The findings indicate that Li2MnPO4F is a favorable cathode material for high-voltage lithium ion batteries (LIBs). The introduction of vanadium (V) and nickel (Ni) doping reduces the band gap, facilitating an easier excitation of electrons from the valence band to the conduction band. This study provides a theoretical study of new cathode materials for high performance LIBs.