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The electronic, optical, and anticorrosion properties of planer ZnO crystal and quantum dots are explored using density functional theory calculations. The calculations for the finite ZnO quantum dots were performed in Gaussian 16 using the B3LYP/6-31g level of theory. The periodic calculations were carried out using VASP with the plane wave basis set and the PBE functional. The subsequent band structure calculations were performed using the hybrid B3LYP functional that shows accurate results and is also consistent with the finite calculations. The considered ZnO nanodots have planer hexagonal shapes with zigzag and armchair terminations. The binding energy calculations show that both structures are stable with negligible deformation at the edges. The ZnO nanodots are semiconductors with a moderate energy gap that decreases when increasing the size, making them potential materials for anticorrosion applications. The values of the electronic energy gaps of ZnO nanodots are confirmed by their UV-Vis spectra, with a wide optical energy gap for the small structures. Additionally, the calculated positive fraction of transferred electrons implies that electron transfer occurs from the inhibitor (ZnO) to the metal surface to passivate their vacant d-orbitals, and eventually prevent corrosion. The best anti-corrosion performance was observed in the periodic ZnO crystal with a suitable energy gap, electronegativity, and fraction of electron transfer. The effects of size and periodicity on the electronic and anticorrosion properties are also here investigated. The findings show that the anticorrosion properties were significantly enhanced by increasing the size of the quantum dot. Periodic ZnO crystals with an appropriate energy gap, electronegativity, and fraction of electron transfer exhibited the optimum anticorrosion performance. Thus, the preferable energy gap in addition to the most promising anticorrosion parameters imply that the monolayer ZnO is a potential candidate for coating and corrosion inhibitors. Full article

Electronic, optical, and thermoelectric properties of germanium tellurides (GeTe) were investigated through a series of first-principles calculations of band structures, absorption coefficients, and thermoelectric transport coefficients. We consider bulk GeTe to consist of cubic and rhombohedral phases, while the two-dimensional (2D) GeTe monolayers can form as a 2D puckered or buckled honeycomb crystals. All of the GeTe variants in the bulk and monolayer shapes are excellent light absorbers in a wide frequency range: (1) bulk cubic GeTe in the near-infrared regime, (2) bulk rhombohedral GeTe and puckered monolayer GeTe in the visible-light regime, and (3) buckled monolayer GeTe in the ultraviolet regime. We also found specifically that the buckled monolayer GeTe exhibits remarkable thermoelectric performance compared to the other GeTe phases due to a combination of electronic band convergence, a moderately wide band gap, and unique 2D density of states from the quantum confinement effect. Full article

Recent topology classification of 2D electron states induced by different homotopy classes of mappings of the planar Brillouin zone into Bloch space can be supplemented by a homotopy classification of various phases of multi-electron homotopy patterns induced by Coulomb interaction between electrons. The general classification of such type is presented. It explains the topologically protected correlations responsible for integer and fractional Hall effects in 2D multi-electron systems in the presence of perpendicular quantizing magnetic field or Berry field, the latter in topological Chern insulators. The long-range quantum entanglement is essential for homotopy correlated phases in contrast to local binary entanglement for conventional phases with local order parameters. The classification of homotopy long-range correlated phases induced by the Coulomb interaction of electrons has been derived in terms of homotopy invariants and illustrated by experimental observations in GaAs 2DES, graphene monolayer, and bilayer and in Chern topological insulators. The homotopy phases are demonstrated to be topologically protected and immune to the local crystal field, local disorder, and variation of the electron interaction strength. The nonzero interaction between electrons is shown, however, to be essential for the definition of the homotopy invariants, which disappear in gaseous systems. Full article

Two-dimensional transition metal dichalcogenides (TMDs) have attracted attention from researchers in recent years. Monolayer molybdenum disulfide (MoS₂) is the direct band gap two-dimensional crystal with excellent physical and electrical properties. Monolayer MoS₂ can effectively compensate for the lack of band gap of graphene in the field of nano-electronic devices, which is widely used in catalysis, transistors, optoelectronic devices, and integrated circuits. Therefore, it is critical to obtain high-quality, large size monolayer MoS₂. The large-area uniform high-quality monolayer MoS₂ is successfully grown on an SiO₂/Si substrate with oxygen plasma treatment and graphene quantum dot solution by atmospheric pressure chemical vapor deposition (APCVD) in this paper. In addition, the effects of substrate processing conditions, such as oxygen plasma treatment time, power, and dosage of graphene quantum dot solution on growth quality and the area of the monolayer of MoS₂, are studied systematically, which would contribute to the preparation of large-area high-quality monolayer MoS₂. Analysis and characterization of monolayer MoS₂ are carried out by Optical Microscopy, AFM, XPS, Raman, and Photoluminescence Spectroscopy. The results show that monolayer MoS₂ is a large-area, uniform, and triangular with a side length of 200 μm, and it is very effective to treat the SiO₂/Si substrate by oxygen plasma and graphene quantum dot solution, which would help the fabrication of optoelectronic devices. Full article

Space out of a topological defect of the Abrikosov–Nielsen–Olesen (ANO) vortex type is locally flat but non-Euclidean. If a spinor field is quantized in such a space, then a variety of quantum effects are induced in the vacuum. On the basis of the continuum model for long-wavelength electronic excitations originating in the tight-binding approximation for the nearest-neighbor interaction of atoms in the crystal lattice, we consider quantum ground-state effects in Dirac materials with two-dimensional monolayer structures warped into nanocones by a disclination; the nonzero size of the disclination is taken into account, and a boundary condition at the edge of the disclination is chosen to ensure self-adjointness of the Dirac–Weyl Hamiltonian operator. We show that the quantum ground-state effects are independent of the disclination size, and we find circumstances in which they are independent of parameters of the boundary condition. Full article