Adsorption of Alkali, Alkaline Earth and Transition Metal Atoms on Silicene

The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, workfunction and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na and K, adsorb to hollow site without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene metalization of silicene takes place. Trends directly related to atomic size, adsorption height, workfunction and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline earth metals on silicene are entirely different from their adsorption on graphene. The adsorption of Be, Mg and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal and semiconducting behavior. For all metal adsorbates the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.Comment: 8 Figures, 1 Table. under publication Physical Review B (2013

Characterization of the size and position of electron-hole puddles at a graphene p-n junction

The effect of an electron-hole puddle on the electrical transport when governed by snake states in a bipolar graphene structure is investigated. Using numerical simulations we show that information on the size and position of the electron-hole puddle can be obtained using the dependence of the conductance on magnetic field and electron density of the gated region. The presence of the scatterer disrupts snake state transport which alters the conduction pattern. We obtain a simple analytical formula that connects the position of the electron-hole puddle with features observed in the conductance. Size of the electron-hole puddle is estimated from the magnetic field and gate potential that maximizes the effect of the puddle on the electrical transport.Comment: This is an author-created, un-copyedited version of an article published in Nanotechnology. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at doi:10.1088/0957-4484/27/10/10520

Electronic and Vibrational Properties of PbI 2 : From Bulk to Monolayer

Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multi-layered PbI 2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum. Electronic-band structure calculations reveal that the direct or indirect semiconducting behavior of PbI 2 is strongly influenced by the number of layers. We find that at 3L-thickness there is a direct-to-indirect band gap transition (from bulk-to-monolayer). It is shown that in the Raman spectrum two prominent peaks, A 1g and E g , exhibit phonon hardening with increasing number of layers due to the inter-layer van der Waals interaction. Moreover, the Raman activity of the A 1g mode significantly increases with increasing number of layers due to the enhanced out-of-plane dielectric constant in the few-layer case. We further characterize rigid-layer vibrations of low-frequency inter-layer shear (C) and breathing (LB) modes in few-layer PbI 2 . A reduced mono-atomic (linear) chain model (LCM) provides a fairly accurate picture of the number of layers dependence of the low-frequency modes and it is shown also to be a powerful tool to study the inter-layer coupling strength in layered PbI 2 .Comment: To appear in Phys. Rev.

Magnetic field dependence of the atomic collapse state in graphene

Quantum electrodynamics predicts that heavy atoms ($Z > Z_c \approx 170$) will undergo the process of atomic collapse where electrons sink into the positron continuum and a new family of so-called collapsing states emerges. The relativistic electrons in graphene exhibit the same physics but at a much lower critical charge ($Z_c \approx 1$) which has made it possible to confirm this phenomenon experimentally. However, there exist conflicting predictions on the effect of a magnetic field on atomic collapse. These theoretical predictions are based on the continuum Dirac-Weyl equation, which does not have an exact analytical solution for the interplay of a supercritical Coulomb potential and the magnetic field. Approximative solutions have been proposed, but because the two effects compete on similar energy scales, the theoretical treatment varies depending on the regime which is being considered. These limitations are overcome here by starting from a tight-binding approach and computing exact numerical results. By avoiding special limit cases, we found a smooth evolution between the different regimes. We predict that the atomic collapse effect persists even after the magnetic field is activated and that the critical charge remains unchanged. We show that the atomic collapse regime is characterized: 1) by a series of Landau level anticrossings and 2) by the absence of $\sqrt{B}$ scaling of the Landau levels with regard to magnetic field strength

Helical edge states in silicene and germanene nanorings in perpendicular magnetic field

Due to nonzero intrinsic spin-orbit interaction in buckled honeycomb crystal structures, silicene and germanene exhibit interesting topological properties, and are therefore candidates for the realization of the quantum spin Hall effect. We employ the Kane-Mele model to investigate the electron states in hexagonal silicene and germanene nanorings having either zigzag or armchair edges in the presence of a perpendicular magnetic field. We present results for the energy spectra as function of magnetic field, the electron density of the spin-up and spin-down states in the ring plane, and the calculation of the probability current density. The quantum spin Hall phase is found at the edges between the nontrivial topological phase in silicene and germanene and vacuum. We demonstrate that the helical edge states in zigzag silicene and germanene nanorings can be qualitatively well understood by means of classical magnetic moments. However, this is not the case for comparable-sized armchair nanorings, where the eigenfunctions spread throughout the ring. Finally, we note that the energy spectra of silicene and germanene nanorings are similar and that the differences between the two are mainly related to the difference in magnitude of the spin-orbit coupling.Comment: 17 pages, 10 figure

Gate induced monolayer behavior in twisted bilayer black phosphorus

Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic properties of bilayer black phosphorus with an interlayer twist angle of 90$^\circ$. These calculations are complemented with a simple $\vec{k}\cdot\vec{p}$ model which is able to capture most of the low energy features and is valid for arbitrary twist angles. The electronic spectrum of 90$^\circ$ twisted bilayer black phosphorus is found to be x-y isotropic in contrast to the monolayer. However x-y anisotropy, and a partial return to monolayer-like behavior, particularly in the valence band, can be induced by an external out-of-plane electric field. Moreover, the preferred hole effective mass can be rotated by 90$^\circ$ simply by changing the direction of the applied electric field. In particular, a +0.4 (-0.4) V/{\AA} out-of-plane electric field results in a $\sim$60\% increase in the hole effective mass along the y (x) axis and enhances the $m^*_{y}/m^*_{x}$ ($m^*_{x}/m^*_{y}$) ratio as much as by a factor of 40. Our DFT and $\vec{k}\cdot\vec{p}$ simulations clearly indicate that the twist angle in combination with an appropriate gate voltage is a novel way to tune the electronic and optical properties of bilayer phosphorus and it gives us a new degree of freedom to engineer the properties of black phosphorus based devices.Comment: 8 pages, 8 figure

Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane

Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the ortho-para pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage.Comment: 22 pages, 8 figures, 2 tables; accepted, to appear in Carbo

The magnetic, electronic, and light-induced topological properties in two-dimensional hexagonal FeX2 (X = Cl, Br, I) monolayers

Topological materials are fertile ground for investigating topological phases of matter and topological phase transitions. In particular, the quest for novel topological phases in 2D materials is attracting fast growing attention. Here, using Floquet-Bloch theory, we propose to realize chiral topological phases in 2D hexagonal FeX2 (X=Cl, Br, I) monolayers under irradiation of circularly polarized light. Such 2D FeX2 monolayers are predicted to be dynamical stable, and exhibit both ferromagnetic and semiconducting properties. To capture the full topological physics of the magnetic semiconductor under periodic driving, we adopt ab initio Wannier-based tight-binding methods for the Floquet-Bloch bands, with the light-induced band gap closings and openings being obtained as the light field strength increases. The calculations of slab with open boundaries show the existence of chiral edge states. Interestingly, the topological transitions with branches of chiral edge states changing from zero to one and from one to two by tuning the light amplitude are obtained, showing that the topological floquet phase of high Chern number can be induced in the present Floquet-Bloch systems