We study the one-band Hubbard model on the honeycomb lattice using a combination of quantum Monte Carlo (QMC) simulations and static as well as dynamical mean-field theory (DMFT). This model is known to show a quantum phase transition between a Dirac semimetal and the antiferromagnetic insulator. The aim of this paper is to provide a detailed comparison between these approaches by computing static properties, notably ground-state energy, single-particle gap, double occupancy, and staggered magnetization, as well as dynamical quantities such as the single-particle spectral function. At the static mean-field level, local moments cannot be generated without breaking the SU(2) spin symmetry. The DMFT approximation accounts for temporal fluctuations and thus captures both the evolution of the double occupancy and the resulting local moment formation in the paramagnetic phase. As a consequence, the DMFT approximation is found to be very accurate in the Dirac semimetallic phase where local moment formation is present and the spin correlation length small. However, in the vicinity of the fermion quantum critical point, the spin correlation length diverges and the spontaneous SU(2) symmetry breaking leads to low-lying Goldstone modes in the magnetically ordered phase. The impact of these spin fluctuations on the single-particle spectral function—waterfall features and narrow spin-polaron bands—is only visible in the lattice QMC approach.

In this work, photocatalytic performance is divulged in the ternary CuO-Ag-ZnO nanowire synthesized via a two-step approach. The decoration of Ag and CuO nanostructures onto the surface of ZnO nanowires was simply carried out by using the plasma electrolytic oxidation method in a short time. The structure, size, morphology, and optical properties of as-prepared samples were characterized by X-ray diffraction, field-emission scanning electron microscopy, and spectrophotometry measurements. The diameters of Ag nanoparticles and ZnO nanoflowers are in the range of 5–20 nm and 20–60 nm, respectively. Within the first 15 min, methyl orange was decolorized 96.3 and 82.8% in the CuO-Ag-ZnO and Ag-ZnO, respectively, and there is only about 46.7% of that decomposed in pure ZnO. The CuO-Ag-ZnO shows a higher rate constant k = 0.2007 min⁻¹ and a lower half-life time t = 6.1 min compared to Ag-ZnO and bare ZnO nanowires. The photo-reusability of the ternary nanostructures was estimated to be much outweighed compared to ZnO nanowires. Interestingly, the synergic incorporation between noble metal–semiconductor or semiconductor–semiconductor in the interfaces of Ag-CuO, Ag-ZnO, and CuO-ZnO expands the visible light absorption range and eliminates the photogenerated electron–hole recombination, resulting in a superior visible-light-driven photocatalyst.

We investigate the spin-dependent thermoelectric effect of graphene flakes with magnetic edges in the ballistic regime. Employing static, respectively, dynamic mean-field theory we first show that magnetism appears at the zigzag edges for a window of Coulomb interactions that increases significantly with increasing flake size. We then use the Landauer formalism in the framework of the nonequilibrium Green's function method to calculate the spin and charge currents in magnetic hexagonal graphene flakes by varying the temperature of the junction for different flake sizes. While in nonmagnetic gated graphene the temperature gradient drives a charge current, we observe a significant spin current for hexagonal graphene flakes with magnetic zigzag edges. Specifically, we show that in the “meta” configuration of a hexagonal flake subject to weak Coulomb interactions, a pure spin current can be driven just by a temperature gradient in a temperature range that is promising for device applications. Bigger flakes are found to yield a bigger window of Coulomb interactions where such spin currents are induced by the magnetic zigzag edges, and larger values of the current.

Binary clusters of transition-metal and noble-metal elements have been gathering momentum for not only advanced fundamental understanding but also potential as elementary blocks of novel nanostructured materials. In this regard, the geometries, electronic structures, stability, and magnetic properties of Cr-doped Cu_n, Ag_n, and Au_n clusters (n = 2–20) have been systematically studied by means of density functional theory calculations. It is found that the structural evolutions of CrCu_n and CrAg_n clusters are identical. The icosahedral CrCu₁₂ and CrAg₁₂ are crucial sizes for doped copper and silver species. Small CrAu_n clusters prefer the planar geometries, while the larger ones appear as on the way to establish the tetrahedral CrAu₁₉. Our results show that while each noble atom contributes one s valence electron to the cluster shell, the number of chromium delocalized electrons is strongly size-dependent. The localization and delocalization behavior of 3d orbitals of the chromium decide how they participate in metallic bonding, stabilize the cluster, and give rise to and eventually quench the spin magnetic moment. Moreover, molecular orbital analysis in combination with a qualitative interpretation using the phenomenological shell model is applied to reveal the complex interplay between geometric structure, electronic structure, and magnetic moment of clusters. The finding results are expected to provide greater insight into how a host material electronic structure influences the geometry, stability, and formation of spin magnetic moments in doped systems.

In this study, we developed a pioneering non-enzymatic electrochemical sensor utilizing a flexible porous graphene electrode modified with ZnO nanoparticles (ZnO/fPGE sensor) to assess hypoxanthine (HXA) content in pork at post-mortem time. The ZnO/fPGE sensor was synthesized via hydrothermal method and direct laser writing with a CO2 laser on a polyimide film at ambient conditions. Its characterization was analyzed by Raman, Fourier-transform infrared spectroscopy, field-emission scanning microscopy, energy-dispersive x-ray spectroscopy, and cyclic voltammetric techniques. Linear response, the limit of detection, and sensitivity to the HXA were enhanced with the values of the range from 1.5 to 150, 0.14 µM, and 6.6 µA μM−1 cm−2, respectively. Effective resistance to common physiological interferences (such as uric acid, ascorbic acid, dopamine, glucose, and xanthine) was indicated, and additionally, the determination of HXA concentration in real samples with good selectivity is attributed to the synergistic effects between ZnO nanoparticles and fPGE. Therefore, the ZnO/fPGE has provided a favorable electrical environment for developing high-performance electrochemical biosensors to determine hypoxanthine in pork meat.

We have designed an excellent visible-light-driven and high-performance photocatalyst with a Ag-Cu₂O-ZnO nanowire heterostructure in our work by combining the hydrothermal approach with plasma–liquid technology. The structural and morphological characteristics and optical properties of the samples were evaluated using X-ray diffraction, field-emission scanning electron microscopy, and spectrophotometry, respectively. The results show that the Ag nanoparticles are mainly positioned on the Cu₂O nanoclusters compared with the ZnO nanowire surface, forming broccoli-like Ag-Cu₂O nanoclusters during the Ar gas plasma treatment process in an aqueous solution. The diameter of the Ag/Cu₂O nanoclusters ranges from 150 to 180 nm. The Ag-Cu₂O-ZnO nanowires exhibited improved photocatalytic performance, decomposing approximately 98% methyl orange dye in 30 min. This is a consequence of the synergistic interactions between the p-n heterojunction formed at the Cu₂O-ZnO interfaces and the localized surface plasmon resonance (LSPR) effect of the Ag nanoparticles, which broaden the visible light absorption range and effectively separate the photogenerated charge carriers.