Tuning band inversion symmetry of buckled III-Bi sheets by halogenation.

First-principles calculations are employed to investigate structural, electronic and topological insulating properties of XBi (X = B, Al, Ga, and In) monolayers upon halogenation. It is known that Y-XBi (X = Ga, In, Tl; Y = F, Cl, Br, I) can originate inversion-asymmetric topological insulators with large bulk band gaps. Our results suggest that Y-XBi (X = B, Al; Y = F, Cl, Br, I) may also result in nontrivial topological insulating phases. Despite the lower atomic number of B and Al, the spin-orbit coupling opens a band gap of about 400 meV in Y-XBi (X = B, Al), exhibiting an unusual electronic behavior for practical applications in spintronics. The nature of the bulk band gap and Dirac-cone edge states in their nanoribbons depends on the group-III elements and Y chemical species. They lead to a chemical tunability, giving rise to distinct band inversion symmetries and exhibiting Rashba-type spin splitting in the valence band of these systems. These findings indicate that a large family of Y-XBi sheets can exhibit nontrivial topological characteristics, by a proper tuning, and open a new possibility for viable applications at room temperature.

Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi3 (X = B, Al, Ga, and In) sheets.

The band structure and stability of XBi and XBi3 (X = B, Al, Ga, and In) single sheets are predicted using first-principles calculations. It is demonstrated that the band gap values of these new classes of two-dimensional (2D) materials depend on both the spin-orbit coupling (SOC) and type of group-III elements in these hetero-sheets. Thus, topological properties can be achieved, allowing for viable applications based on coherent spin transport at room temperature. The spin-orbit effects are proved to be essential to explain the tunability by group-III atoms. A clear effect of including SOC in the calculations is lifting the spin degeneracy of the bands at the Γ point of the Brillouin zone. The nature of the band gaps, direct or indirect, is also tuned by SOC, and by the appropriate X element involved. It is observed that, in the case of XBi single sheets, band inversions naturally occur for GaBi and InBi, which exhibit band gap values around 172 meV. This indicates that these 2D materials are potential candidates for topological insulators. On the contrary, a similar type of band inversion, as obtained for the XBi, was not observed in the XBi3 band structure. In general, the calculations, taking into account SOC, reveal that some of these buckled sheets exhibit sizable gaps, making them suitable for applications in room-temperature spintronic devices.

Hybrid platforms of graphane-graphene 2D structures: prototypes for atomically precise nanoelectronics.

First-principles calculations demonstrate that line/ribbon defects, resulting from a controlled dehydrogenation in graphane, lead to the formation of low-dimensional electron-rich tracks in a monolayer. The present simulations point out that hybrid graphane-graphene nanostructures exhibit important elements, greatly required for the fabrication of efficient electronic circuits at the atomic level.

Height distribution of equipotential lines in a region confined by a rough conducting boundary.

This work considers the behavior of the height distributions of the equipotential lines in a region confined by two interfaces: a cathode with an irregular interface and a distant flat anode. Both boundaries, which are maintained at distinct and constant potential values, are assumed to be conductors. The morphology of the cathode interface results from the deposit of 2 × 10(4) monolayers that are produced using a single competitive growth model based on the rules of the Restricted Solid on Solid and Ballistic Deposition models, both of which belong to the Kadar-Parisi-Zhang (KPZ) universality class. At each time step, these rules are selected with probability p and q = 1 - p. For several irregular profiles that depend on p, a family of equipotential lines is evaluated. The lines are characterized by the skewness and kurtosis of the height distribution. The results indicate that the skewness of the equipotential line increases when they approach the flat anode and this increase has a non-trivial convergence to a delta distribution that characterizes the equipotential line in a uniform electric field. The morphology of the equipotential lines is discussed; the discussion emphasizes their features for different ranges of p that correspond to positive, null and negative values of the coefficient of the non-linear term in the KPZ equation.

Effect of the local morphology in the field emission properties of conducting polymer surfaces.

In this work, we present systematic theoretical evidence of a relationship between the point local roughness exponent (PLRE) (which quantifies the heterogeneity of an irregular surface) and the cold field emission properties (indicated by the local current density and the macroscopic current density) of real polyaniline (PANI) surfaces, considered nowadays as very good candidates in the design of field emission devices. The latter are obtained from atomic force microscopy data. The electric field and potential are calculated in a region bounded by the rough PANI surface and a distant plane, both boundaries held at distinct potential values. We numerically solve Laplace's equation subject to appropriate Dirichlet's condition. Our results show that local roughness reveals the presence of specific sharp emitting spots with a smooth geometry, which are the main ones responsible (but not the only) for the emission efficiency of such surfaces for larger deposition times. Moreover, we have found, with a proper choice of a scale interval encompassing the experimentally measurable average grain length, a highly structured dependence of local current density on PLRE, considering different ticks of PANI surfaces.

Distribution of scaled height in one-dimensional competitive growth profiles.

This work investigates the scaled height distribution, ρ(q), of irregular profiles that are grown based on two sets of local rules: those of the restricted solid on solid (RSOS) and ballistic deposition (BD) models. At each time step, these rules are respectively chosen with probability p and r=1-p. Large-scale Monte Carlo simulations indicate that the system behaves differently in three succeeding intervals of values of p: I(B) ≈ [0,0.75),I(T) ≈ (0.75,0.9), and I(R) ≈ (0.9,1.0]. In I(B), the ballistic character prevails: the growth velocity υ(∞) decreases with p in a linear way, and similar behavior is found for Γ(∞) (p), the amplitude of the t(1/3)-fluctuations, which is measured from the second-order height cumulant. The distribution of scaled height fluctuations follows the Gaussian orthogonal ensemble (GOE) Tracy-Widom (TW) distribution with resolution roughly close to 10(-4). The skewness and kurtosis of the computed distribution coincide with those for TW distribution. Similar results are observed in the interval I(R), with prevalent RSOS features. In this case, the skewness become negative. In the transition interval I(T), the system goes smoothly from one regime to the other: the height distribution becomes apparently Gaussian, which motivates us to identify this phenomenon as a transition from Kardar-Parisi-Zhang (KPZ) behavior to Edwards-Wilkinson (EW) behavior back to KPZ behavior.

DFT studies of the interactions of a graphene layer with small water aggregates.

We have investigated the structure, adsorption, electronic states, and charge transfer of small water aggregates on the surface of a graphene layer using density functional theory. Our calculations were focused on water adsorbates containing up to five water molecules interacting with one and both sides of a perfect freestanding sheet. Different orientations of the aggregates with respect to the graphene sites were considered. The results show that the adsorption energy of one water molecule is primarily determined by its orientation, although it is also strongly dependent on the implemented functional scheme. Despite its intrinsic difficulties with dispersion interactions, the Perdew and Wang's exchange-correlation functional may be a viable alternative to investigate the adsorption of large molecular aggregates on a graphene surface. Although water physisorption is expected to occur in the regime of droplets, we found no induced impurity states close to the Fermi level of graphene interacting with small water clusters. In order to investigate the donor/acceptor tendency of the water clusters on graphene, we have performed a Bader charge analysis. Considering the charge transfer mechanism, we have noticed that it should preferentially occur from water to graphene only when the oxygen atom is pointing toward the surface. Otherwise, and in the case of larger adsorbed clusters, charge transfers systematically occur from graphene to water.