Search Results (641)

The electronic band structure of two-dimensional lithium is calculated using the Dirac equation. Lithium is modeled as a two-dimensional square lattice in which the two strongly bound inner electrons and the fixed nucleus are treated as a positively charged ion (+e), while the outer electron is assumed to be uniformly distributed within the cell. The electronic potential is obtained by considering Coulomb-type interactions between the charges inside the unit cell and those in the surrounding cells. A numerical method that divides the unit cell into small pieces is employed to calculate the potential and then the Fourier coefficients are obtained. The Bloch method is used to determine the energy bands, leading to an eigenvalue matrix equation (in momentum space) of infinite dimension, which is truncated and solved using standard matrix diagonalization techniques. Convergence is analyzed with respect to the key parameters influencing the calculation: the lattice period, the dimension of the eigenvalue matrix, the unit-cell partition used to compute the potential’s Fourier coefficients, and the number of neighboring cells that contribute to the electronic interaction. Full article

The discovery of cathode materials that simultaneously exhibit high oxygen-reduction activity, robust stability, and low cost is pivotal to moving solid oxide fuel cells (SOFCs) from the laboratory into commercial deployment. To address this challenge, we compile the largest perovskite dataset to date parameterized by the oxygen tracer surface exchange coefficient (k^*). Using only readily obtainable elemental and structural descriptors, we develop machine-learning models that surpass existing approaches in both accuracy and computational efficiency. Specifically, by integrating Mahalanobis-distance-based applicability-domain analysis with random forest-enhanced property descriptors and support vector regression, we high-throughput-screen 1.3 million ABO3 compositions and curate a candidate list that balances thermodynamic stability, cost, and oxygen-reduction activity. Beyond prediction accuracy, SHAP interpretation reveals strong physical correlations between the enhanced descriptors and k^*, highlighting the coefficient of thermal expansion, O p-band center, and A-site ionic radius as the dominant factors governing oxygen exchange kinetics. Finally, we identify 209 promising perovskite cathodes predicted to outperform LSC in the low-temperature regime, offering promising directions for experimental realization of practical low-temperature SOFCs. Full article

The electrochemical water splitting process represents a promising and sustainable route for generating high-purity hydrogen with minimal environmental impact. The development of efficient and economically viable electrocatalysts is crucial for enhancing the kinetics of the oxygen evolution reaction (OER), which is a major bottleneck in overall water splitting. In this study, a Co₃V₂O₈/PEG-CTAB electrocatalyst was synthesized and systematically evaluated for its OER activity in alkaline conditions. The nanosheet-like architecture of the PEG-CTAB-assisted Co₃V₂O₈ electrocatalyst facilitates effective interfacial contact, thereby improving charge transport and catalytic accessibility. Among the examined compositions, the Co₃V₂O₈/PEG-CTAB catalyst exhibited superior OER performance, requiring a low overpotential of 298 mV to deliver a current density of 10 mA cm⁻² and displaying a Tafel slope of 90 mV dec⁻¹ in 1 M KOH. Furthermore, the catalyst demonstrated outstanding durability, retaining its electrocatalytic activity after 5000 consecutive CV cycles and prolonged chronopotentiometric testing. The Co₃V₂O₈/PEG-CTAB || Pt-C asymmetric cell required a cell voltage of 1.83 V to reach the threshold current density, confirming its ability to efficiently sustain overall water splitting under alkaline conditions. The enhanced performance is attributed to the synergistic effect of the electrocatalyst, which promotes active site exposure and structural stability. These findings highlight the potential of the Co₃V₂O₈/PEG-CTAB system as a cost-effective and robust electrocatalyst for practical water oxidation applications. Full article

Poly(vinylidene fluoride) (PVDF) nanofibers have emerged as promising materials for flexible piezoelectric sensors, yet their performance is fundamentally constrained by the limited formation and alignment of the electroactive β-phase. In this study, we report a phase-engineering strategy that integrates ionic functionalization, inorganic nanofiller incorporation, and post-fabrication corona poling to achieve enhanced crystalline ordering and electromechanical coupling in electrospun PVDF nanofibers. Tetrabutylammonium perchlorate increases solution conductivity, enabling uniform, bead-free fiber formation, while barium titanate nanoparticles act as nucleation centers that promote β-phase crystallization at the expense of the non-polar α-phase. Subsequent corona poling further aligns molecular dipoles and strengthens remnant polarization within both the PVDF matrix and embedded nanoparticles. Structural analyses confirm the synergistic evolution of crystalline phases, and piezoelectric measurements demonstrate a substantial increase in peak-to-peak output voltage under dynamic loading conditions. This combined phase-engineering approach provides a simple and scalable route to high-performance PVDF-based piezoelectric sensors and highlights the importance of coupling crystallization control with dipole alignment in designing next-generation wearable electromechanical materials. Full article

The rapid progress of perovskite solar cells (PSCs) has established them as a groundbreaking technology for sustainable energy. However, the sustainability of their lifecycle is still hindered by challenges related to material toxicity and end-of-life management. This review comprehensively assesses emerging recycling technologies, with a particular focus on their effectiveness in recovering perovskite compounds, transparent conductive oxides, and metallic contacts. Mechanical separation, solvent-based dissolution, thermal decomposition, and hybrid methods are compared in terms of recovery rates, purity levels, energy consumption, and scalability. Current challenges, such as the generation of secondary waste, the instability of recovered perovskites, and economic barriers, are critically analyzed alongside emerging solutions, including the use of non-toxic solvents, vacuum-assisted recovery, and the integration of closed-loop manufacturing. By evaluating lifecycle impacts and cost–benefit trade-offs, this work outlines pathways for transforming PSC waste into high-value secondary resources, thereby promoting both environmental sustainability and industrial competitiveness. Full article

Perovskite solar cells (PSCs) have achieved remarkable efficiencies, yet further progress is limited by defect-induced nonradiative recombination and instability associated with uncontrolled crystallization. Here, we develop a protic ionic-liquid precursor engineering strategy based on methylammonium acetate (MAAc) for high-performance inverted (p–i–n) triple-cation perovskite solar cells. Systematic variation of the MAAc content reveals that a moderate concentration yields perovskite films with enlarged grains, suppressed pinholes, and strongly reduced residual PbI₂. Steady-state and time-resolved photoluminescence measurements, together with electrochemical impedance spectroscopy and light-intensity-dependent analysis, demonstrate that MAAc effectively suppresses trap-assisted nonradiative recombination, prolongs carrier lifetime, and increases recombination resistance without introducing additional transport losses. As a result, optimized inverted devices deliver a champion power conversion efficiency of 23.68% with a high open-circuit voltage of 1.21 V, a fill factor of ~0.83, negligible J–V hysteresis, and excellent device-to-device reproducibility. Moreover, the MAAc-2M devices exhibit markedly improved operational and shelf stability, retaining 73.2% of their initial efficiency after 30 days, compared to 53.2% for the control. This work establishes MAAc as an effective ionic-liquid additive that simultaneously governs crystallization and defect chemistry, offering a general route to efficient and stable inverted perovskite solar cells via protic ionic-liquid-assisted precursor engineering. Full article

Low-temperature Ag₂Se is a narrow-band semiconductor, with its transport and optical properties significantly influenced by the local coordination environment. This study investigates the effects of La and Gd incorporation using DFT+U calculations and Ag-K edge EXAFS analysis. Analysis of electron localization function (ELF) and charge density differences reveals increased electron localization at dopant sites. Additionally, k³χ(k) and wavelet transforms demonstrate that the first M-Se shell shifts from approximately 1.346 Å in Ag-Se to around 1.386 Å and 1.291 Å for La-Se and Gd-Se, respectively (phase-uncorrected), thereby confirming dopant-specific lattice distortions while maintaining the orthorhombic framework. The observed changes are associated with an increase in dielectric strength, with ε₂ increasing from approximately 30–40 in pristine Ag₂Se to around 50–60 for La and 70–80 for Gd at low photon energies, alongside enhanced absorption nearing 1.32–1.34 × 10⁵ cm⁻¹. The characteristic plasmon resonance in the range of 15–20 eV is maintained. Rare-earth substitution effectively adjusts local bonding and low-energy optical response in Ag₂Se, with Gd demonstrating the most significant impact among the examined dopants. Full article

The escalating demand for high-performance energy storage devices has driven extensive research into flexible electrode materials for supercapacitors. Integrating structured carbon nanomaterials with flexible substrates to construct binder-free electrode architectures represents a promising strategy for improving supercapacitor capacitance and rate capability. However, achieving stable, binder-free integration of structure-controlled nanostructured carbon materials with flexible substrates remains a critical challenge. In this study, we report a direct synthesis approach for one-dimensional (1D) carbon nanofibers (CNFs) on commercial flexible carbon fabric (CF) via chemical vapor deposition (CVD). The resulting CNFs exhibit two typical average diameters—approximately 25 nm and 50 nm—depending on the growth temperature, with both displaying highly graphitized structures. Electrochemical characterization of the CNFs/CF composites in 1 M H₂SO₄ electrolyte revealed typical electric double-layer capacitor (EDLC) behavior. Notably, the 25 nm-CNFs/CF electrode achieves a high specific capacitance of 87.5 F/g, significantly outperforming the 50 nm-CNFs/CF electrode, which reaches 50.2 F/g. Compared with previously reported carbon nanotube CNTs/CF electrodes, the 25 nm-CNFs/CF electrode exhibits superior capacitance and lower resistance. Full article

In this study, the Mg-8Y-0.8Al-xZn (x = 0.25, 0.45, 0.65 in wt.%) anode was selected as the research subject, and the relationship between its microstructural evolution and electrochemical performance was thoroughly investigated. The results indicate that an increasing zinc content leads to a distinct gradient change in the alloy phase composition. At a low zinc content (x = 0.25), the Al₂Y phase is uniformly distributed within the matrix. However, when the Zn content reaches 0.45 wt.% or higher, the Mg-Y phase and Mg-Y-Zn phase become the predominant phases. When applying 20 mA·cm⁻² current density, the investigated Mg-8Y-0.8Al-0.25Zn anode achieves a high specific capacity of 1030 mAh·g⁻¹ and an anode efficiency of 51%, providing a valuable experimental foundation for the advancement of new energy storage materials and offering significant theoretical guidance for advancing metal–air battery technology. Full article

Adding plasmonic nanostructures to perovskite solar cells (PSCs) can boost light absorption, but often at the cost of new electronic losses. Based on 3D FDTD simulations, this study demonstrates how Au@Al₂O₃ core-shell nanostructures can overcome this fundamental trade-off through a dual function of the Al₂O₃ shell, namely its moderate refractive index and excellent passivating properties. In addition, the geometry of Au@Al₂O₃ core–shell nanostructure is optimized to produce a maximum short-circuit current density ($J_{sc}$) of 25 mA cm⁻². The simulations provide mechanism-level design rules that link dielectric choice and geometry to near-field localization and far-field coupling in perovskite absorbers. An experimentally testable parameter window is reported rather than device-level performance claims, with explicit discussion of energy partitioning and stability caveats associated with plasmonic loss in Au and interfacial chemistry. Full article

In this work, density functional theory (DFT)-based first-principles investigations are performed by Generalized Gradient Approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional in the CASTEP code. These simulations provide the insights of the structural, electronic, optical, thermodynamic, mechanical and hydrogen storage gravimetric ratios of lithium-based tetrahydrides (LiBH₄, LiAlH₄, and LiMnH₄) for hydrogen storage and photovoltaic (PV) applications. All these structures crystallize in orthorhombic Cmcm (No. 63) geometry with different lattice parameters and bonding strengths. Thermodynamic stabilities of hydrides are obtained by dispersion of phonons and phonon density of states. The measured band gaps of hydrides are 3.81 eV (LiBH₄), 4.60 eV (LiAlH₄), and 0.53 eV (LiMnH₄), which are calculated by GGA-PBE approach. Moreover, the optical characteristics with strong optical activity are observed from visible to ultraviolet (2 eV to 6 eV) regions. High dielectric response between 6 and 8 and absorption coefficient up to 10⁵ cm⁻¹ for hydrides are observed. Debye temperature has exceeded from 300 K to 600 K for all hydrides and saturation occurred closer to Dulong–Petit limit ~75 J mol⁻¹ K⁻¹. Mechanical stability in hydrides has been observed by Born-Hung mechanical stability criterion, demonstrating ductile nature. These natural hydrides have shown exceptional hydrogen storage capacities, as 18.5 wt% for LiBH₄, 10.6 wt% for LiAlH₄, and 6.1 wt% for LiMnH₄, are measured; these values have exceeded the U.S department of energy (DOE) targets (5.5 wt% H₂). These analyses prove that LiXH₄ (X = B, Al, Mn) hydrides are promising candidates for solid state hydrogen storage materials. Full article

We theoretically study plasmon dispersion within the random-phase approximation in two-dimensional systems, including undoped and doped monolayer graphene at zero and finite temperatures, and hole- and electron-doped monolayer $X\mathrm{Se}$ ($X=\mathrm{In},\mathrm{Ga}$) and disordered two-dimensional electron gas at zero temperature, in the presence of a non-Coulomb interaction of the form $\sim r^{-\eta }$. Our findings show that the parameter $\eta$, which characterizes the non-Coulombic nature of the interaction, strongly affects the dependence of the plasmon frequency on the wave vector in the long-wavelength limit. Furthermore, the carrier density dependence of the plasmon frequency is unaffected by the parameter $\eta$ in this regime. For $\eta =1$, corresponding to the Coulomb case, the well-known results are fully recovered for all systems studied here. Full article

This study investigates how scanning speed influences the electrochemical performance and discharge behavior of aluminum–air (Al–air) batteries with CeO₂/Al6061 anodes fabricated through selective laser melting (SLM). Al–air batteries, celebrated for their exceptional energy density and eco-friendliness, encounter hurdles in their widespread application due to anode self-corrosion and the formation of passivation films. To address these challenges, this study integrates CeO₂-reinforcing phases into Al6061 alloys and leverages SLM technology to enhance anode performance. A comprehensive analysis was conducted on the effects of varying scanning speeds (800, 900, 1000, 1100, and 1200 mm/s) on the surface morphology, density, self-corrosion rate, electrochemical performance, and discharge behavior of the anodes. The findings reveal that a scanning speed of 1000 mm/s produces anodes with optimal density, minimal self-corrosion, and outstanding electrochemical and discharge performance. Specifically, this scanning speed leads to a high discharge voltage of 1.575 V and an anode utilization rate of 72.2%, which can be attributed to the complete melting of the powder and the formation of a uniform microstructure. These insights offer valuable guidance for the development of high-performance Al–air batteries, promising extended lifespans and enhanced efficiency. Full article