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      A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory

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          Abstract

          Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS\(_{2}\) monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo\(_{35}\)S\(_{70}\) (1.74~nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of the structures to explore realistic settings, finding increased HOMO-LUMO gaps and energetic stability. Understanding the size-dependent properties will inform efforts to engineer electronic structures at the nano-scale.

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          Two-Dimensional Gas of Massless Dirac Fermions in Graphene

          Electronic properties of materials are commonly described by quasiparticles that behave as non-relativistic electrons with a finite mass and obey the Schroedinger equation. Here we report a condensed matter system where electron transport is essentially governed by the Dirac equation and charge carriers mimic relativistic particles with zero mass and an effective "speed of light" c* ~10^6m/s. Our studies of graphene - a single atomic layer of carbon - have revealed a variety of unusual phenomena characteristic of two-dimensional (2D) Dirac fermions. In particular, we have observed that a) the integer quantum Hall effect in graphene is anomalous in that it occurs at half-integer filling factors; b) graphene's conductivity never falls below a minimum value corresponding to the conductance quantum e^2/h, even when carrier concentrations tend to zero; c) the cyclotron mass m of massless carriers with energy E in graphene is described by equation E =mc*^2; and d) Shubnikov-de Haas oscillations in graphene exhibit a phase shift of pi due to Berry's phase.
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            Atomically thin MoS2: A new direct-gap semiconductor

            The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N = 1, 2, ... 6 S-Mo-S monolayers have been investigated by optical spectroscopy. Through characterization by absorption, photoluminescence, and photoconductivity spectroscopy, we trace the effect of quantum confinement on the material's electronic structure. With decreasing thickness, the indirect band gap, which lies below the direct gap in the bulk material, shifts upwards in energy by more than 0.6 eV. This leads to a crossover to a direct-gap material in the limit of the single monolayer. Unlike the bulk material, the MoS2 monolayer emits light strongly. The freestanding monolayer exhibits an increase in luminescence quantum efficiency by more than a factor of 1000 compared with the bulk material.
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              Coupled spin and valley physics in monolayers of MoS2 and other group-VI dichalcogenides

              We show that inversion symmetry breaking together with spin-orbit coupling leads to coupled spin and valley physics in monolayers of MoS2 and other group-VI dichalcogenides, making possible controls of spin and valley in these 2D materials. The spin-valley coupling at the valence band edges suppresses spin and valley relaxation, as flip of each index alone is forbidden by the valley contrasting spin splitting. Valley Hall and spin Hall effects coexist in both electron-doped and hole-doped systems. Optical interband transitions have frequency-dependent polarization selection rules which allow selective photoexcitation of carriers with various combination of valley and spin indices. Photo-induced spin Hall and valley Hall effects can generate long lived spin and valley accumulations on sample boundaries. The physics discussed here provides a route towards the integration of valleytronics and spintronics in multi-valley materials with strong spin-orbit coupling and inversion symmetry breaking.
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                Author and article information

                Journal
                2017-05-04
                Article
                1705.02074
                3ed8d1b5-fa8b-4726-a40f-709d3871cd7a

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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                physics.app-ph

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