Abstract: First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a – direct bandgap nature, while pristine 2D-GaAs and zigzag-line are indirect semiconductors. The bandgap sizes of all configurations are also hydrogen dependent, and wider than that of pristine 2D-GaAs with both PBE and HSE functionals. Even though DFT-vdW interactions increase the adsorption energies and reduce the equilibrium distances of H-GaAs systems, it presents, qualitatively, the same physical results on the stability and electronic properties of our studied systems with PBE functional. According to our results, 2D buckled gallium arsenide is a good candidate to be synthesized by hydrogen surface passivation as its group III-V partners 2D buckled gallium nitride and boron nitride. The hydrogenation of 2D-GaAs tunes the bandgap of pristine 2D-GaAs, which makes it a potential candidate for optoelectronic applications in the blue and violet ranges of the visible electromagnetic spectrum.

Abstract: In the Comment, the authors state that the separation of the relative and center of mass variables in our work is not correct. Here we point out that there is a typographical error, i.e., qi instead of -e, in two of our equations which, when corrected, makes the Comment redundant. Within the ansatzes mentioned in our paper all our results are correct, in contrast to the claims of the Comment.

Abstract: The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments.

Abstract: Due to the potential application of DNA for biophysics and optoelectronics, the electronic energy states and transitions of this genetic material have attracted a great deal of attention recently. However, the fluorescence and corresponding physical process of DNA under optical excitation with photon energies below ultraviolet are still not fully clear. In this work, we experimentally investigate the photoluminescence (PL) properties of single-stranded DNA (ssDNA) samples under near-ultraviolet (NUV) and visible excitations (270 similar to 440 nm). Based on the dependence of the PL peak wavelength (lem) upon the excitation wavelength (lex), the PL behaviors of ssDNA can be approximately classified into two categories. In the relatively short excitation wavelength regime, lem is nearly constant due to exciton-like transitions associated with delocalized excitonic states and excimer states. In the relatively long excitation wavelength range, a linear relation of lem = Alex + B with A 0 or A < 0 can be observed, which comes from electronic transitions related to coupled vibrational-electronic levels. Moreover, the transition channels in different excitation wavelength regimes and the effects of strand length and base type can be analyzed on the basis of these results. These important findings not only can give a general description of the electronic energy states and transitional behaviors of ssDNA samples under NUV and visible excitations, but also can be the basis for the application of DNA in nanoelectronics and optoelectronics.

Abstract: Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function.

Abstract: Excitonic properties of Ge2H2 and Sn2H2, also known as Xanes, are investigated within the effective mass model. A perpendicularly applied magnetic field induces a negative shift on the exciton center-of-mass kinetic energy that is approximately quadratic with its momentum, thus pushing down the exciton dispersion curve and flattening it. This can be interpreted as an increase in the effective mass of the magneto-exciton, tunable by the field intensity. Our results show that in low effective mass two-dimensional semiconductors, such as Xanes, the applied magnetic field allows one to tune the magneto-exciton effective mass over a wide range of values.

Abstract: The recent discovery of axion states in materials such as antiferromagnetic topological insulators has boosted investigations of the magnetoelectric response in topological insulators and their promise towards realizing dissipationless topological electronics. In this paper, we develop a tight-binding methodology to explore the emergence of axion states in Bi2Se3 in proximity to magnetic insulators on the top and bottom surfaces. The topological protection of the surface states is lifted by a time-reversal-breaking perturbation due to the proximity of a magnetic insulator, and a gap is opened on the surfaces, giving rise to half-quantized Hall conductance and a zero Hall plateau-evidencing an axion insulator state. We developed a real-space tight-binding Hamiltonian for Bi2Se3 using first-principles data. Transport properties of the system were obtained within the Landauer-Buttiker formalism, and we discuss the creation of axion states through Hall conductance and a zero Hall plateau at the surfaces, as a function of proximitized magnetization and corresponding potentials at the surfaces, as well as the thickness of the topological insulator.

Abstract: Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature.

Abstract: Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in novel nanoscale devices. Despite the growing number of studies on 2D topological nodal lines (NLs), candidates with significant topological features that combine nontrivial topological semimetal phase with superconductivity are still rare. Herein, we predict Al2B2 and AlB4 monolayers as new 2D nonmagnetic Dirac nodal line semimetals with several novel features. Our extensive electronic structure calculations combined with analytical studies reveal that, in addition to multiple Dirac points, these 2D configurations host various highly dispersed NLs around the Fermi level, all of which are semimetal states protected by time-reversal and in-plane mirror symmetries. The most intriguing NL in Al2B2 encloses the K point and crosses the Fermi level, showing a considerable dispersion and thus providing a fresh playground to explore exotic properties in dispersive Dirac nodal lines. More strikingly, for the AlB4 monolayer, we provide the first evidence for a set of 2D nonmagnetic open type-II NLs coexisting with superconductivity at a rather high transition temperature. The coexistence of superconductivity and nontrivial band topology in AlB4 not only makes it a promising material to exhibit novel topological superconducting phases, but also a rather large energy dispersion of type-II nodal lines in this configuration may offer a platform for the realization of novel topological features in the 2D limit.

Abstract: Graphene matter in a strong magnetic field, realizing one-dimensional quantum Hall channels, provides a unique platform for studying electron interference. Here, using the Landauer-Buttiker formalism along with the tightbinding model, we investigate the quantum Hall (QH) effects in unipolar and bipolar monolayer-bilayer graphene (MLG-BLG) junctions. We find that a Hall bar made of an armchair MLG-BLG junction in the bipolar regime results in valley-polarized edgechannel interferences and can operate a fully tunable Mach-Zehnder (MZ) interferometer device. Investigation of the bar-width and magnetic-field dependence of the conductance oscillations shows that the MZ interference in such structures can be drastically affected by the type of (zigzag) edge termination of the second layer in the BLG region [composed of vertical dimer or non-dimer atoms]. Our findings reveal that both interfaces exhibit a double set of Aharonov-Bohm interferences, with the one between two oppositely valley-polarized edge channels dominating and causing a large amplitude conductance oscillation ranging from 0 to 2e2/h. We explain and analyze our findings by analytically solving the Dirac-Weyl equation for a gated semi-infinite MLG-BLG junction.

Abstract: Experimental realizations of two-dimensional materials are hardly free of structural defects such as e.g. vacancies, which, in turn, modify drastically its pristine physical defect-free properties. In this work, we explore effects due to point defect clustering on the electronic and transport properties of bilayer graphene nanoribbons, for AA and AB stacking and zigzag and armchair boundaries, by means of the tight-binding approach and scattering matrix formalism. Evident vacancy concentration signatures exhibiting a maximum amplitude and an universality regardless of the system size, stacking and boundary types, in the density of states around the zero-energy level are observed. Our results are explained via the coalescence analysis of the strong sizeable vacancy clustering effect in the system and the breaking of the inversion symmetry at high vacancy densities, demonstrating a similar density of states for two equivalent degrees of concentration disorder, below and above the maximum value.

Abstract: A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities.

Abstract: Molecular-dynamic simulations were performed in order to investigate the melting processes of isotropically confined binary systems. We considered two species of particles, which differ by their amount of electric charge. A Lindemann type of criterion was used to determine the angular melting temperature. We demonstrate that the magic-to-normal cluster transition can evolve in two distinct ways, that is, through a structural phase transition of the first order or via a smooth transition where an increase of the shells' width leads to a continuous decreasing mechanical stability of the system. Moreover, for large systems, we demonstrate that the internal cluster exerts a minor effect on the mechanical stability of the external shell. Furthermore, we show that highly symmetric configurations, such as those found for multiple ring structures, have large mechanical stability, i.e., high angular melting temperature.