Search Results (595)

Two-dimensional (2D) materials have emerged as a key platform for next-generation electronics due to their atomic thickness and tunable properties. Iron disulfide (FeS₂), known as pyrite, with a bandgap of ~0.95 eV, is suitable for solar energy applications. However, its performance is limited by defects in bulk crystals. Reducing FeS₂ to a single layer eliminates bulk defects and enables strain engineering of the bandgap. In this study, First-principles density functional theory (DFT) calculations are performed using the CASTEP code and the PBEsol functional to examine the structural, electronic, and optical properties of a distorted 1T′-phase FeS₂ monolayer. Full geometry optimization yields lattice parameters a′ = 17.594 Å, b′ = 3.20231 Å, c′ = 5.28091 Å, and Fe–S bond angles of ~75.8° and ~98.2°, confirming symmetry-breaking distortion. The monolayer is dynamically stable, showing no imaginary modes in the phonon dispersion, and remains structurally intact up to 1000 K in molecular dynamics simulations. The unstrained system has an indirect bandgap of 0.70 eV, with the valence band maximum at the Γ point (dominated by S-p states) and conduction band minimum near the X point (Fe-d states). Under mechanical strain (±4%), the bandgap decreases significantly: from 0.70 eV to 0.44 eV under +4% tensile strain along the y-axis, and to 0.53 eV under −4% compressive strain. Biaxial strain causes weaker modulation, reducing the gap to 0.66 eV (+4%) and 0.62 eV (−4%). Optical absorption exceeds 10⁴ cm⁻¹ for photon energies above the bandgap, with tensile strain causing redshifts and compressive strain inducing blueshifts. These findings demonstrate that 2D FeS₂ is mechanically robust, electronically tunable, and optically active, making it a promising candidate material for flexible strain sensors and photovoltaic devices. This work is intended to motivate and inform future synthesis efforts. Full article

GaAs_1-xN_x/GaAs (001) (0 < x ≤ 0.037) tensile-strained epilayers are of considerable importance in optoelectronics due to their ability to offer large and resilient band structure engineering. Strain causes valence-band splitting, giant bandgap reduction and phonon frequency shifts. Optimum performance of III-V-Ns in long-wavelength lasers, infrared photodetectors, optical modulators, and multi-junction solar cells is contingent on their distinctive vibrational and optical characteristics. We report results of meticulous simulations of GaAs_1-xN_x alloys to validate Fourier transform infrared (FTIR) reflectivity and spectroscopic ellipsometry (SE) data in the far-infrared and ultraviolet regions. The FTIR spectra showed strong reflectivity peaks and dips in the reststrahlen band region, linked to the transverse optical ${\omega }_{\mathrm{T}\mathrm{O}1}$ and longitudinal optical ${\omega }_{\mathrm{L}\mathrm{O}1}$ modes of the Ga-As bond and a high-frequency ${\omega }_{\mathrm{T}\mathrm{O}2}$ local vibrational mode of GaAs:N. Modified dielectric functions of GaAs_1-xN_x/GaAs epilayers are carefully evaluated using an improved Adachi’s semiemperical method to study the x and E-dependent optical constants. Focusing on the electronic band structures at critical points, this approach provided accurate analytical formulation to evaluate complex dielectric $\tilde{\epsilon }$(E) and refractive indices $\tilde{\mathrm{n}}$(E) for simulating reflectance spectra in a wide energy range with good agreement to the SE data. Full article

Gallium oxide (Ga₂O₃) is emerging as a promising material for X-ray detectors due to its high sensitivity, high melting point, and stable physicochemical properties. However, intrinsic background shallow donors in raw materials hinder the preparation of high-resistance intrinsic crystals, making doping essential to tailor electrical properties. This study grew Ti³⁺-doped β-Ga₂O₃ single crystals via the Edge-defined Film-fed Growth (EFG) method using Ti₂O₃ as a dopant, achieving high resistivity and a moderate reduction in bandgap. High-resolution X-ray diffraction (HRXRD) showed a rocking curve full width at half maximum (FWHM) of 96.50 arcsec. Compared with the unintentionally doped (UID) crystal, the bandgap exhibited a slight reduction, decreasing from 4.76 eV to 4.59 eV. In the infrared transmission spectra, the onset wavelength of the decrease in transmittance for the Ti³⁺: β-Ga₂O₃ crystal showed a distinct redshift relative to that of the UID crystal, indicating effective suppression of free electrons within the crystal. X-ray photoelectron spectroscopy (XPS) revealed that Ti³⁺ incorporation minimally affected the valence states of Ga and O or the Ga/O ratio, with no significant shift in valence band maximum (EVBM). A metal–semiconductor–metal (MSM) structured X-ray detector fabricated on polished Ti³⁺: β-Ga₂O₃ (100) substrate with Ti/Au electrodes exhibited a peak sensitivity of 943.16 μC/(Gy·cm²) at 40 V bias and 2.944 μGy/s dose rate, surpassing the upper sensitivity limit reported for semi-insulating doping bulk β-Ga₂O₃ detectors. The rise and fall times were 0.23 s and 0.30 s, respectively, with a minimum detectable limit (MDL) of 164.26 nGy/s, demonstrating its potential for high-performance X-ray detection applications. Full article

Molybdenum blue dispersions were synthesized via an ion-exchange approach using hydroquinone and glucose as reducing agents to clarify the influence of reductant chemistry on redox evolution and colloidal stability. Electrolyte-free conditions enabled controlled self-assembly of reduced polyoxomolybdate clusters. UV–Vis spectroscopy revealed characteristic absorption bands at ~750 and ~1100 nm associated with intervalence charge transfer in mixed-valence Mo⁵⁺/Mo⁶⁺ clusters, with hydroquinone stabilizing more deeply reduced clusters, while glucose-derived systems demonstrated a higher degree of reduction with a higher ratio of reducing agent to metal. Time dependence of oxidation–reduction potential and optical density measurements demonstrated prolonged redox equilibration and gradual self-organization over several weeks. Dynamic light scattering confirmed the formation of nanoclusters with comparable hydrodynamic diameters of approximately 3.5 nm for both reducing agents. Raman and FT-IR spectroscopy indicated structurally similar polyoxomolybdate frameworks. In contrast, electrokinetic measurements revealed pronounced differences in surface chemistry and stability: hydroquinone-derived dispersions exhibited robust, pH-independent electrostatic stabilization, whereas glucose-derived systems showed weaker, pH-dependent stabilization and rapid electrolyte-induced aggregation. These results demonstrate that the nature of the reducing agent has an impact on the synthesis and colloidal behavior of molybdenum blue dispersions synthesized by the ion-exchange route. Full article

Magnesium antimonide (Mg₃Sb₂) has emerged as a promising high-performance thermoelectric material, yet its efficiency is fundamentally determined by intrinsic point defects. In this study, we present a comprehensive investigation of defects in the intermetallic compound Mg₃Sb₂ using first laws of thermodynamics and density functional theory (DFT) within the generalized gradient approximation (GGA). By calculating the energy of defect formation and the charge transition energy between energy levels, it was determined how the change in chemical potential associated with phase synthesis affects the phase stability and carrier concentrations. Calculations show that donor defects dominate in Mg-rich alloys, primarily antimony vacancies and magnesium atoms in interstitial positions. This means that in a phase with a slight magnesium excess, e.g., Mg_3.01Sb_1.99 at 1400 K, n-type conductivity dominates. In the opposite case, i.e., in an Sb-rich alloy, magnesium vacancies spontaneously form in the Wyckoff 1a position. These ionized acceptors induce strong self-compensation, blocking the Fermi level about 0.38 eV above the valence band maximum. As a result of this process, the Mg₃Sb₂ phase, at elevated temperatures, becomes the non-stoichiometric Mg_2.99Sb_2.01 phase, which causes the material to retain p-type conductivity and actively block doping-induced n-type conductivity. The conducted studies demonstrate that the homogeneity range of the Mg-Sb system, although traditionally considered narrow, has a significant impact on the semiconducting properties of the material. Furthermore, they also point to the need for continued research on high temperature in the area of synthetic defect engineering, interface engineering, and optimization of the thermoelectric properties of materials based on Mg-Sb alloys. Full article

The twist angle serves as a geometric tuning parameter in two-dimensional layered materials, enabling modulation of interlayer coupling and band structures without altering the chemical composition. In this work, six commensurate twisted bilayer WSe₂ configurations with rotation angles of 0°, 9.4°, 13.14°, 21.9°, 27.8°, and 60° were systematically investigated using first-principles density functional theory. Structural optimization, together with calculations of electronic structures, density of states, charge redistribution, effective masses, and optical properties, was performed. The results show that AA (0°) and 2H (60°) stackings exhibit the largest and smallest interlayer separations, respectively, whereas intermediate twist angles yield similar average spacings but distinct local stacking registries. All configurations remain indirect-gap semiconductors, with the valence band maximum located at K and the conduction band minimum near the Q point along the K–Γ path. The band gap increases from 1.450 eV at 0° to 1.579 eV at 27.8°, before decreasing to 1.333 eV at 60°, indicating strong twist-angle modulation of interlayer coupling. Density-of-states analysis shows that the valence-band edge mainly originates from Se-p and W-d hybridized states, whereas the conduction-band edge is dominated by W-d states, with intermediate angles exhibiting enhanced band folding and localization features. Charge-density analyses further reveal notable interfacial charge redistribution, which is most pronounced at 9.4°. Optical responses in the in-plane directions are nearly identical and significantly stronger than those along the out-of-plane direction. Optical absorption mainly occurs in the ultraviolet region, with band-edge features appearing in the near-infrared range. Intermediate twist angles exhibit broader dielectric responses in the visible region and extended long-wavelength tails, indicating enhanced interband transition channels. These results demonstrate that twist-angle engineering enables effective tuning of electronic and optical properties in bilayer WSe₂, providing theoretical guidance for the design of tunable optoelectronic devices. Full article

The inherent coupling of electrical and thermal transport parameters poses a significant challenge for enhancing the thermoelectric figure of merit (zT) in PbTe-based materials. Herein, we report a synergistic co-doping strategy employing Mn and Sn in p-type PbTe to simultaneously optimize the band structure and suppress lattice thermal conductivity. Sn incorporation not only induces additional Pb vacancies, thereby increasing hole carrier concentration, but also facilitates the enhanced solubility of Na dopants within the matrix, as confirmed by microscopic and compositional analyses. More importantly, the cooperative effect of Mn and Sn substantially enhances convergence between the L and Σ valence bands, leading to an increased density-of-states effective mass and a pronounced enhancement of the Seebeck coefficient. Meanwhile, multiscale lattice defects introduced by co-doping effectively scatter phonons over a broad frequency spectrum, reducing the lattice thermal conductivity to near the theoretical minimum (~0.5 W m⁻¹ K⁻¹). As a result, the Pb_0.91−xNa_0.04Mn_0.04Sn_xTe system achieves an exceptional peak zT of ~2.2 at 823 K, a high room-temperature zT of ~0.4, and a favorable average zT of ~1.3 over the temperature range of 303–823 K. Notably, the room-temperature zT of ~0.4 represents the highest value reported to date for p-type PbTe in the room-temperature region. This work demonstrates that Mn and Sn co-doping provides a compelling pathway for realizing both high peak and average thermoelectric performance, advancing PbTe-based materials toward practical waste-heat recovery applications. Full article

To explore the specificity of processing verbal emotional information by individuals with depressive tendencies, individuals with depressive tendencies and healthy individuals were asked to make valence judgments on words, and the changes in brain potential induced by words were recorded. The behavioral results show that compared with healthy individuals, individuals with depressive tendencies had a lower accuracy rate in judging the valence of words and showed a longer time to judge neutral words. The electroencephalogram (EEG) results revealed that when processing negative words, individuals with depressive tendencies induced smaller N400 amplitudes in the frontal region, front–central region, and central region than healthy individuals, and also induced a larger LPP with weakened energy in the alpha band. In the front–central region, central region and central–parietal region, individuals with depressive tendencies showed a greater induction of LPP amplitude when processing neutral words than healthy individuals. The above results suggest that individuals with depressive tendencies have specificity in processing verbal emotional information and slower and less accurate judgment of lexical valence, accompanied by specific changes in brain potential. Full article

While metal-assisted chemical etching (MACE) or metal-catalyzed electroless etching of silicon in oxidizing HF solutions typically employs noble metals as catalysts, this work investigates oxide-catalyzed chemical etching (OACE) using RuO₂ to induce localized silicon etching in aqueous H₂O₂-HF solutions. RuO₂ particles confine the reaction to localized sites. The formation of Ru₂O₃ during etching suggests that RuO₂ injects holes into silicon and is simultaneously reduced to Ru₂O₃. The oxidized silicon is locally dissolved in aqueous HF solution, and the pores are generated. A cyclic redox mechanism is proposed: RuO₂ is reduced to Ru₂O₃ by extracting electrons from silicon valence band, while Ru₂O₃ is rapidly reoxidized by H₂O₂, sustaining the etching process until H₂O₂ is exhausted. This work challenges the conventional assumption that the catalyst remains unchanged during MACE and offers novel insights into oxide-catalyzed silicon etching mechanisms. Full article

Juniperus communis is the juniper with the widest geographical distribution, owing to its high ecological valence. Nevertheless, there is only a limited number of studies of its phenotypic and molecular variability. In this study, we coupled leaf essential oil (EO) composition with molecular and environmental data to better understand this species’ distribution and variability in the central Balkans. EOs were obtained by simultaneous hydrodistillation and extraction, and analysed using GC coupled with MS and FID detectors. For molecular analysis, inter-simple sequence repeats (ISSR) using five primers were analysed. Three chemotypes were most abundant in the study area: sabinene, an intermediate chemotype, and α-pinene. Several additional chemotypes were also identified. In total, 118 compounds present above 0.05% were detected and identified. Monoterpene hydrocarbons dominated the EO composition (43.8–79.1%). Multivariate analyses showed separation of populations from north to south. ISSRs yielded 78 polymorphic bands. Three genetic pools could also be identified that roughly correspond to this distribution, though data is not completely congruent with chemophenetic. Results indicate high genetic diversity, with high gene flow between populations, but also certain differentiation of populations. Full article

This study provides a theoretical assessment of the structural, electronic, and thermal properties of MgMH₃ (M = Mn and Ni) compounds using the full-potential linearized augmented plane wave (FP-LAPW) method, with a range of modern functionals. The thermoelectric properties that are surveyed here relate to the power factor, the dimensionless thermoelectric figure of merit, the thermal conductivity, and the electrical conductivity that are associated with these compounds. The study finds that MgNiH₃ has superior thermoelectric properties compared to MgMnH₃. The analysis of the band structure reveals that both materials conduct electricity like metals, as there is no energy gap (0 eV), indicating that the conduction and valence bands overlap. The thermal conductivity was found to be linearly related to an increase in temperature, whereas the electrical conductivity varied with temperature. At elevated temperatures, the maximum power factor values reach 1.45 × 10⁻³ W/(K².m) for MgMnH₃ and 1.96 × 10⁻³ W/(K².m) for MgNiH₃ at 900 K. Upon examination of the electronic states, the contributions to the metallic nature of these hydrides come largely from the Ni and Mn orbitals. This type of prospective information on the potential of MgNiH₃ and MgMnH₃ in industrial applications, especially thermoelectric applications, is a valuable contribution. Understanding their thermal and electronic structure will demonstrate their potential for industry. Full article

Metal-chalcogenide compounds with perovskite-type compositions have drawn increasing attention for their optical properties for solar energy conversion. Herein, a new α-type polymorph of the ternary sulfide SrHfS₃ is described, crystallizing in the NH₄CdCl₃ structure type. The yellow-colored plate-shaped crystals were synthesized at 1173 K using an elemental tin flux in an evacuated sealed tube. Its crystal structure was characterized at room temperature using single crystal X-ray diffraction to form in the orthorhombic Pnma space group, with the refined cell parameters of a = 8.5041(4) Å, b = 3.8004(2) Å, c = 13.8935(6) Å, and V = 449.02(4) ų. The structure comprises five independent crystallographic sites, having one Sr, one Hf, and three S sites. The structure can be described as containing one-dimensional chains of distorted HfS₆ octahedra extending down the b-axis to form ${\displaystyle \genfrac{}{}{0pt}{}{1}{\infty }}[$HfS₃]²⁻ strips of edge-sharing octahedra. The Sr atoms act as charge-balancing space fillers in the structure. High-purity bulk samples of α-SrHfS₃ could be prepared for measurement of its bandgap by optical diffuse-reflectance spectroscopy, showing a direct bandgap of 2.1(1) eV. Results of electronic structure calculations are consistent with this bandgap and type. The conduction and valence band edges stem from the respective empty Hf d-orbitals and the filled S p-orbital states. In summary, crystal growth of the α-type polymorph of SrHfS₃ has been demonstrated using a Sn flux approach, which can facilitate future broader synthetic explorations at lower temperatures. Full article

Photo-Fenton technology is considered an effective method for removing organic pollutants from water. In this work, a novel Mn-doped FeWO₄ (Mn-FeWO₄) photocatalyst was synthesized via a one-step hydrothermal method and applied for the photo-Fenton degradation of tetracycline (TC). The optimal Mn-FeWO₄-0.05 achieved 100% removal of TC within 60 min under visible light irradiation with a degradation rate constant of 0.0793 min⁻¹, which is 4.5 times higher than that of pristine FeWO₄. Systematic characterization revealed that Mn²⁺ ions were successfully incorporated into the FeWO₄ lattice, inducing lattice expansion and narrowing the bandgap from 2.37 eV to 2.25 eV, while also adjusting the conduction and valence band positions. This modulation significantly enhanced visible light absorption and promoted the separation and migration of photogenerated electron–hole pairs. In addition, the Mn²⁺/Mn³⁺ and Fe²⁺/Fe³⁺ dual redox cycles ensure the continuous generation of reactive oxygen species. Radical trapping experiments and electron paramagnetic resonance (EPR) spectroscopy demonstrated that superoxide radicals (•O₂⁻) and photogenerated holes (h⁺) were the dominant reactive species, while singlet oxygen (¹O₂) and hydroxyl radicals (•OH) played auxiliary roles. Moreover, Mn-FeWO₄-0.05 exhibited excellent stability, strong anti-interference ability against common anions, and high degradation efficiency toward various pollutants. Full article

Based on density functional theory, the structural, mechanical, and photoelectric properties of the perovskite material Cs₂SeCl₆ were systematically studied under pressures ranging from 0 to 50 GPa. Analysis of structural parameters indicates that the lattice constant, unit cell volume, and bond length decrease progressively with increasing pressure. Notably, the material maintains structural stability across the entire pressure range. Electronic property calculations show that Cs₂SeCl₆ retains an indirect band gap under pressure, with the band gap value monotonically decreasing as pressure increases. The orbital contributions remain almost unchanged at different pressures. The conduction band is mainly composed of Cl-p and Se-p orbitals, while the valence band is dominated by Cl-p orbitals. The analysis of the effective mass indicates that the transport capability of charge carriers is enhanced under compression. Mechanical stability and ductility were evaluated by calculating the elastic constants and derived mechanical moduli, confirming that the material remains mechanically stable under high pressure. Optical properties were investigated by computing the dielectric function, reflectivity, refractive index, optical absorption coefficient, and extinction coefficient. Collectively, the findings of this work demonstrate that the pressurized Cs₂SeCl₆ exhibits excellent structural robustness, improved charge transport, and promising photoelectric performance, making it a strong candidate for applications in solar cells and other photoelectronic devices. Full article

In this work, a high-performance mid-wave infrared (MWIR) photodetector (PD) utilizing an InAs/GaSb Type-II superlattice absorber and a quaternary AlGaAsSb barrier is designed and analyzed based on numerical simulations aimed at determining an optimized detector structure. Through these simulations, the composition of the AlGaAsSb barrier is carefully designed to achieve lattice matching, high conduction band offset and zero valence band offset. By optimizing the barrier thickness and doping concentration, the depletion region is effectively shifted from the narrow-bandgap absorber to the wide-bandgap barrier; additionally, at 150 K and a reversed bias of 0.05 V, the dark current density in the PD with the barrier (pBn) is reduced to 1.83 × 10⁻⁵ A/cm², about two orders of magnitude lower than that of the PD without the barrier. Furthermore, the effect of the barrier on the generation–recombination (G-R) and the trap-assisted tunneling (TAT) currents are analyzed and compared in detail, and it is found that the barrier structure is much more effective in suppressing the TAT current at low reversed bias when the electric field is low in the absorber layer. These results demonstrate the efficacy of the proposed AlGaAsSb barrier design for realizing high-operating-temperature MWIR PDs. It also provides an insight into the physical mechanism that leads to the performance enhancement of InAs/GaSb PDs. Full article