2,653 research outputs found

    Energy-transfer rate in a double-quantum-well system due to Coulomb coupling

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    We study the energy-transfer rate for electrons in a double-quantum-well structure, where the layers are coupled through screened Coulomb interactions. The energy-transfer rate between the layers (similar to the Coulomb drag effect in which the momentum transfer rate is considered) is calculated as functions of electron densities, interlayer spacing, the temperature difference of the 2DEGs, and the electron drift velocity in the drive layer. We employ the full wave vector and frequency dependent random-phase approximation at finite temperature to describe the effective interlayer Coulomb interaction. We find that the collective modes (plasmons) of the system play a dominant role in the energy transfer rates. The contribution of optical phonons to the transfer rates through the phonon mediated Coulomb coupling mechanism has also been considered.Comment: LaTex, 5 pages, 4 figures, uses grafik.sty (included

    Directed Growth of Hydrogen Lines on Graphene: High Throughput Simulations Powered by Evolutionary Algorithm

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    We set up an evolutionary algorithm combined with density functional tight-binding (DFTB) calculations to investigate hydrogen adsorption on flat graphene and graphene monolayers curved over substrate steps. During the evolution, candidates for the new generations are created by adsorption of an additional hydrogen atom to the stable configurations of the previous generation, where a mutation mechanism is also incorporated. Afterwards a two-stage selection procedure is employed. Selected candidates act as the parents of the next generation. In curved graphene, the evolution follows a similar path except for a new mechanism, which aligns hydrogen atoms on the line of minimum curvature. The mechanism is due to the increased chemical reactivity of graphene along the minimum radius of curvature line (MRCL) and to sp3^3 bond angles being commensurate with the kinked geometry of hydrogenated graphene at the substrate edge. As a result, the reaction barrier is reduced considerably along the MRCL, and hydrogenation continues like a mechanical chain reaction. This growth mechanism enables lines of hydrogen atoms along the MRCL, which has the potential to overcome substrate or rippling effects and could make it possible to define edges or nanoribbons without actually cutting the material.Comment: 10 pages of main text, 37 pages of supplementary information, 1 supplementary vide

    Quantum Transport Characteristics of Lateral pn-Junction of Single Layer TiS3

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    Using density functional theory and nonequilibrium Greens functions-based methods we investigated the electronic and transport properties of monolayer TiS3 pn-junction. We constructed a lateral pn-junction in monolayer TiS3 by using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 pn-junction. In addition, spin dependent current-voltage characteristics of the constructed TiS3 pn-junction were analyzed. Important device characteristics were found such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 pn-junction. These prominent conduction properties of TiS3 pn-junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material

    Ag and Au Atoms Intercalated in Bilayer Heterostructures of Transition Metal Dichalcogenides and Graphene

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    The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures.Comment: accepted, APL Ma

    Chiral single-wall gold nanotubes

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    Based on first-principles calculations we show that gold atoms can form both free-standing and tip-suspended chiral single-wall nanotubes composed of helical atomic strands. Free-standing, infinite (5,5) tube is found to be energetically the most favorable. While energetically less favorable, the experimentally observed (5,3) tube stretching between two tips corresponds to a local minimum in the string tension. Similarly, the (4,3) tube is predicted as a favorable structure yet to be observed experimentally. Analysis of band structure, charge density, and quantum ballistic conductance suggests that the current on these wires is less chiral than expected, and there is no direct correlation between the numbers of conduction channels and helical strands.Comment: Figures provided in eps forma

    hh-AlN-Mg(OH)2_{2} vdW Bilayer Heterostructure: Tuning the excitonic characteristics

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    Motivated by recent studies that reported the successful synthesis of monolayer Mg(OH)2_{2} [Suslu \textit{et al.}, Sci. Rep. \textbf{6}, 20525 (2016)] and hexagonal (\textit{h}-)AlN [Tsipas \textit{et al}., Appl. Phys. Lett. \textbf{103}, 251605 (2013)], we investigate structural, electronic, and optical properties of vertically stacked hh-AlN and Mg(OH)2_{2}, through \textit{ab initio} density-functional theory (DFT), many-body quasi-particle calculations within the GW approximation, and the Bethe-Salpeter equation (BSE). It is obtained that the bilayer heterostructure prefers the ABAB^{\prime} stacking having direct band gap at the Γ\Gamma with Type-II band alignment in which the valance band maximum and conduction band minimum originate from different layer. Regarding the optical properties, the imaginary part of the dielectric function of the individual layers and hetero-bilayer are investigated. The hetero-bilayer possesses excitonic peaks which appear only after the construction of the hetero-bilayer. The lowest three exciton peaks are detailedly analyzed by means of band decomposed charge density and the oscillator strength. Furthermore, the wave function calculation shows that the first peak of the hetero-bilayer originates from spatially indirect exciton where the electron and hole localized at hh-AlN and Mg(OH)2_{2}, respectively, which is important for the light harvesting applications.Comment: Accepted by Physical Review

    Strong Coupling Characterisation of Quasi-1D polarons in cylindrical QW-wires

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    Cataloged from PDF version of article.We retrieve, within the strong-coupling theory, the quasi-one dimensional analog of the standard optical polaron relevant to a cylindrical quantum well wire. Under the assumption of perfect confinement the ground state binding energy, effective polaronic mass and the phonon-coupling-induced potential well profiles are given as a function of the wire radius and the electron-phonon interaction strength

    Monte-Carlo simulation of localization dynamics of excitons in ZnO and CdZnO quantum well structures

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    Localization dynamics of excitons was studied for ZnO/MgZnO and CdZnO/MgZnO quantum wells (QW). The experimental photoluminescence (PL) and absorption data were compared with the results of Monte Carlo simulation in which the excitonic hopping was modeled. The temperature-dependent PL linewidth and Stokes shift were found to be in a qualitatively reasonable agreement with the hopping model, with accounting for an additional inhomogeneous broadening for the case of linewidth. The density of localized states used in the simulation for the CdZnO QW was consistent with the absorption spectrum taken at 5 K.Comment: 4 figures, to appear in J. Appl. Phy

    Spintronic properties of zigzag-edged triangular graphene flakes

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    Cataloged from PDF version of article.We investigate quantum transport properties of triangular graphene flakes with zigzag edges by using first principles calculations. Triangular graphene flakes have large magnetic moments which vary with the number of hydrogen atoms terminating its edge atoms and scale with its size. Electronic transmission and current-voltage characteristics of these flakes, when contacted with metallic electrodes, reveal spin valve and remarkable rectification features. The transition from ferromagnetic to antiferromagnetic state under bias voltage can, however, terminate the spin polarizing effects for specific flakes. Geometry and size dependent transport properties of graphene flakes may be crucial for spintronic nanodevice applications. (C) 2010 American Institute of Physics. [doi:10.1063/1.3489919
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